(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

C23H30N4O4S2 — CID 25069589

IUPAC(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C23H30N4O4S2/c28-21-16-26(33(30,31)17-19-9-5-2-6-10-19)12-13-27(21)20(15-18-7-3-1-4-8-18)22(29)25-23-24-11-14-32-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,24,25,29)/t20-/m0/s1
InChIKeyMGCRJJGSGXAKLX-FQEVSTJZSA-N
MW490.65 g/mol
LogP3.09
Rot. Bonds8

About (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 25069589) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID25069589
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C23H30N4O4S2/c28-21-16-26(33(30,31)17-19-9-5-2-6-10-19)12-13-27(21)20(15-18-7-3-1-4-8-18)22(29)25-23-24-11-14-32-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,24,25,29)/t20-/m0/s1
InChIKeyMGCRJJGSGXAKLX-FQEVSTJZSA-N
XLogP3.09
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 10394183
2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376259
BnSO2-D-Cha-Gly-Arg-thiazol-2-yl
CID 44453211
N-(thiazol-2-yl)-1-tosylpyrrolidine-2-carboxamide
CID 3739028
(2S)-2-[4-(3-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 25071203
(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
2-((R)-3-Benzyl-4-methanesulfonyl-2-oxo-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376432
2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 44453335
(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-N-[1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)pentan-2-yl]hexanamide
CID 44531971
(2S)-3-cyclohexyl-2-[4-(3,5-difluorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 57657277
6-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)hexanamide
CID 647437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide (CID 25069589) is (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1=O.
What is the InChIKey of (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is MGCRJJGSGXAKLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c28-21-16-26(33(30,31)17-19-9-5-2-6-10-19)12-13-27(21)20(15-18-7-3-1-4-8-18)22(29)25-23-24-11-14-32-23/h2,5-6,9-11,14,18,20H,1,3-4,7-8,12-13,15-17H2,(H,24,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 490.65 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylsulfonyl-2-oxopiperazin-1-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25069589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).