(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide

C23H23ClN4O2S — CID 93306855

IUPAC(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1Nc1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cs1
InChIInChI=1S/C23H23ClN4O2S/c1-15-9-10-17(24)12-19(15)26-23-27-20(14-31-23)22(30)28-11-5-6-16(13-28)21(29)25-18-7-3-2-4-8-18/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,25,29)(H,26,27)/t16-/m1/s1
InChIKeyAVEFIFJPZMSUPO-MRXNPFEDSA-N
MW454.98 g/mol
LogP5.34
Rot. Bonds5

About (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide

(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 93306855) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide
PubChem CID93306855
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide
SMILESCc1ccc(Cl)cc1Nc1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cs1
InChIInChI=1S/C23H23ClN4O2S/c1-15-9-10-17(24)12-19(15)26-23-27-20(14-31-23)22(30)28-11-5-6-16(13-28)21(29)25-18-7-3-2-4-8-18/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,25,29)(H,26,27)/t16-/m1/s1
InChIKeyAVEFIFJPZMSUPO-MRXNPFEDSA-N
XLogP5.34
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]-N-propylpiperidine-3-carboxamide
CID 93305434
(3S)-N-(4-fluorophenyl)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 93305453
(3S)-N-(5-chloro-2-methylphenyl)-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 93069842
[1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42814263
1-(3-chlorobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17394642
(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 93305267
1-(2-methylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17395315
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
N-(5-chloro-2-methylphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46650461
azepan-1-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 35263044
1-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 78829736
[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334052

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide (CID 93306855) is (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide is Cc1ccc(Cl)cc1Nc1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cs1.
What is the InChIKey of (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is AVEFIFJPZMSUPO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-9-10-17(24)12-19(15)26-23-27-20(14-31-23)22(30)28-11-5-6-16(13-28)21(29)25-18-7-3-2-4-8-18/h2-4,7-10,12,14,16H,5-6,11,13H2,1H3,(H,25,29)(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carbonyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 93306855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).