(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C22H27ClN4O4S2 — CID 25071203

IUPAC(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C22H27ClN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1
InChIKeyVJZMICBNLZRWKH-IBGZPJMESA-N
MW511.07 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25071203) has the molecular formula C22H27ClN4O4S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25071203
Molecular FormulaC22H27ClN4O4S2
Molecular Weight511.07 g/mol
Exact Mass510.12
IUPAC Name(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O
InChIInChI=1S/C22H27ClN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1
InChIKeyVJZMICBNLZRWKH-IBGZPJMESA-N
XLogP3.61
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 25069589
(2S)-3-cyclohexyl-2-[4-(2-fluoro-4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25072138
(2S)-3-cyclohexyl-2-[4-(3-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25073999
(2S)-3-cyclohexyl-2-[4-(3,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 57657277
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 132528970
(2R)-1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 8762554
2-(1-((4-chlorophenyl)sulfonyl)piperidin-2-yl)-N-(thiazol-2-yl)acetamide
CID 16826821
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 8083299
(2S)-3-cyclohexyl-2-[2-oxo-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 24936372
(2S)-3-cyclohexyl-2-[2-oxo-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070548
(2S)-3-cyclohexyl-2-[4-(2,4-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070875
(2S)-3-cyclohexyl-2-[4-(3-fluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25070878

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 25071203) is (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1=O.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is VJZMICBNLZRWKH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27ClN4O4S2/c23-17-7-4-8-18(14-17)33(30,31)26-10-11-27(20(28)15-26)19(13-16-5-2-1-3-6-16)21(29)25-22-24-9-12-32-22/h4,7-9,12,14,16,19H,1-3,5-6,10-11,13,15H2,(H,24,25,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 511.07 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25071203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).