2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile

C25H22FN5OS — CID 25164340

IUPAC2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cn3cccc(C#N)c3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN5OS/c1-16-28-22(23(33-16)17-7-9-19(26)10-8-17)25(32)31-12-3-2-6-21(31)13-20-15-30-11-4-5-18(14-27)24(30)29-20/h4-5,7-11,15,21H,2-3,6,12-13H2,1H3/t21-/m0/s1
InChIKeyOWGBZZVSAFADPY-NRFANRHFSA-N
MW459.55 g/mol
LogP5.01
Rot. Bonds4

About 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile

2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 25164340) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile
PubChem CID25164340
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cn3cccc(C#N)c3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN5OS/c1-16-28-22(23(33-16)17-7-9-19(26)10-8-17)25(32)31-12-3-2-6-21(31)13-20-15-30-11-4-5-18(14-27)24(30)29-20/h4-5,7-11,15,21H,2-3,6,12-13H2,1H3/t21-/m0/s1
InChIKeyOWGBZZVSAFADPY-NRFANRHFSA-N
XLogP5.01
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The IUPAC name of 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile (CID 25164340) is 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile is Cc1nc(C(=O)N2CCCC[C@H]2Cc2cn3cccc(C#N)c3n2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
The InChIKey is OWGBZZVSAFADPY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-16-28-22(23(33-16)17-7-9-19(26)10-8-17)25(32)31-12-3-2-6-21(31)13-20-15-30-11-4-5-18(14-27)24(30)29-20/h4-5,7-11,15,21H,2-3,6,12-13H2,1H3/t21-/m0/s1.
What are the key properties of 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile?
2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 459.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 25164340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).