2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-7-carbonitrile

C25H22FN5OS — CID 25164338

IUPAC2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cn3ccc(C#N)cc3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN5OS/c1-16-28-23(24(33-16)18-5-7-19(26)8-6-18)25(32)31-10-3-2-4-21(31)13-20-15-30-11-9-17(14-27)12-22(30)29-20/h5-9,11-12,15,21H,2-4,10,13H2,1H3/t21-/m0/s1
InChIKeyJJULWQZPSWVNCX-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-7-carbonitrile

2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-7-carbonitrile (PubChem CID 25164338) 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-7-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-7-carbonitrile
PubChem CID25164338
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-7-carbonitrile
SMILESCc1nc(C(=O)N2CCCC[C@H]2Cc2cn3ccc(C#N)cc3n2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN5OS/c1-16-28-23(24(33-16)18-5-7-19(26)8-6-18)25(32)31-10-3-2-4-21(31)13-20-15-30-11-9-17(14-27)12-22(30)29-20/h5-9,11-12,15,21H,2-4,10,13H2,1H3/t21-/m0/s1
InChIKeyJJULWQZPSWVNCX-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-7-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-7-carbonitrile (CID 25164338) is 2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-7-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-7-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-7-carbonitrile is Cc1nc(C(=O)N2CCCC[C@H]2Cc2cn3ccc(C#N)cc3n2)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-7-carbonitrile?
The InChIKey is JJULWQZPSWVNCX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-16-28-23(24(33-16)18-5-7-19(26)8-6-18)25(32)31-10-3-2-4-21(31)13-20-15-30-11-9-17(14-27)12-22(30)29-20/h5-9,11-12,15,21H,2-4,10,13H2,1H3/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-7-carbonitrile?
2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[1,2-a]pyridine-7-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-7-carbonitrile is sourced from PubChem (CID 25164338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).