2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide

C28H31FN8OS — CID 90420161

IUPAC2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C28H31FN8OS/c1-5-22-27(34(4)28-32-26(23(16-30)39-28)19-6-8-20(29)9-7-19)37-17-21(10-11-24(37)31-22)36-14-12-35(13-15-36)18-25(38)33(2)3/h6-11,17H,5,12-15,18H2,1-4H3
InChIKeyBCDSFNRTDFVBFK-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 90420161) has the molecular formula C28H31FN8OS and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID90420161
Molecular FormulaC28H31FN8OS
Molecular Weight546.68 g/mol
Exact Mass546.23
IUPAC Name2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C28H31FN8OS/c1-5-22-27(34(4)28-32-26(23(16-30)39-28)19-6-8-20(29)9-7-19)37-17-21(10-11-24(37)31-22)36-14-12-35(13-15-36)18-25(38)33(2)3/h6-11,17H,5,12-15,18H2,1-4H3
InChIKeyBCDSFNRTDFVBFK-UHFFFAOYSA-N
XLogP4.01
TPSA84.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide (CID 90420161) is 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide is CCc1nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is BCDSFNRTDFVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8OS/c1-5-22-27(34(4)28-32-26(23(16-30)39-28)19-6-8-20(29)9-7-19)37-17-21(10-11-24(37)31-22)36-14-12-35(13-15-36)18-25(38)33(2)3/h6-11,17H,5,12-15,18H2,1-4H3.
What are the key properties of 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 546.68 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90420161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).