AQE

2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole

Created:	2017-08-22
Last modified:	2018-02-21

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1 entries where AQE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	15

2D diagram of AQE

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Chemical Component Summary
Name	2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
Systematic Name (OpenEye OEToolkits)	2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
Formula	C₁₉ H₂₃ N₅ S
Molecular Weight	353.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5nccs5
Canonical SMILES	CACTVS	3.385	C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5nccs5
InChI	InChI	1.03	InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1
InChIKey	InChI	1.03	AZYKATVQZWSITP-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	132275017

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