3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide

C27H28ClN3O2S — CID 25120004

IUPAC3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClN3O2S/c1-17-6-4-7-19(14-17)24-23(30-26(34-24)18-11-12-18)27(33)31-13-3-2-10-22(31)16-29-25(32)20-8-5-9-21(28)15-20/h4-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyJGUGPUUOTHAFQO-QFIPXVFZSA-N
MW494.06 g/mol
LogP6.07
Rot. Bonds6

About 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide

3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (PubChem CID 25120004) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
PubChem CID25120004
Molecular FormulaC27H28ClN3O2S
Molecular Weight494.06 g/mol
Exact Mass493.16
IUPAC Name3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESCc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H28ClN3O2S/c1-17-6-4-7-19(14-17)24-23(30-26(34-24)18-11-12-18)27(33)31-13-3-2-10-22(31)16-29-25(32)20-8-5-9-21(28)15-20/h4-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H,29,32)/t22-/m0/s1
InChIKeyJGUGPUUOTHAFQO-QFIPXVFZSA-N
XLogP6.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]naphthalene-1-carboxamide
CID 140553059
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]isoquinoline-1-carboxamide
CID 91046051
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 91342643
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 25121757
N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 25121765
(1-methylindol-3-yl) N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68614470
2,3-dihydro-1,4-benzodioxin-5-yl N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68612600
[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 68614089
(5-fluoro-1-methylindol-2-yl) N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]carbamate
CID 68613855
3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
CID 68634107
N-[[(2S)-1-[2-cyclopropyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 25122848
N-[[(2S)-1-[2-cyclopropyl-5-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25121400

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (CID 25120004) is 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is Cc1cccc(-c2sc(C3CC3)nc2C(=O)N2CCCC[C@H]2CNC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The InChIKey is JGUGPUUOTHAFQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-17-6-4-7-19(14-17)24-23(30-26(34-24)18-11-12-18)27(33)31-13-3-2-10-22(31)16-29-25(32)20-8-5-9-21(28)15-20/h4-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H,29,32)/t22-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide has a molecular weight of 494.06 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-1-[2-cyclopropyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 25120004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).