(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide

C24H26N4O4S2 — CID 70072665

IUPAC(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](Cc3cscn3)C(N)=O)C(=O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-17-7-9-20(10-8-17)34(31,32)28-12-11-27(21(23(25)29)14-19-15-33-16-26-19)24(30)22(28)13-18-5-3-2-4-6-18/h2-10,15-16,21-22H,11-14H2,1H3,(H2,25,29)/t21-,22+/m0/s1
InChIKeyAPRJSTGXSGEOMV-FCHUYYIVSA-N
MW498.63 g/mol
LogP1.99
Rot. Bonds8

About (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide

(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 70072665) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide
PubChem CID70072665
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@@H](Cc3cscn3)C(N)=O)C(=O)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-17-7-9-20(10-8-17)34(31,32)28-12-11-27(21(23(25)29)14-19-15-33-16-26-19)24(30)22(28)13-18-5-3-2-4-6-18/h2-10,15-16,21-22H,11-14H2,1H3,(H2,25,29)/t21-,22+/m0/s1
InChIKeyAPRJSTGXSGEOMV-FCHUYYIVSA-N
XLogP1.99
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate
CID 57208840
2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284490
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide;hydrochloride
CID 166629058
1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
(2S)-2-[(3S)-3-benzyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]-2-oxopiperidin-1-yl]-3-(1,3-thiazol-4-yl)propanoic acid
CID 22848262
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide (CID 70072665) is (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide is Cc1ccc(S(=O)(=O)N2CCN([C@@H](Cc3cscn3)C(N)=O)C(=O)[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is APRJSTGXSGEOMV-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-17-7-9-20(10-8-17)34(31,32)28-12-11-27(21(23(25)29)14-19-15-33-16-26-19)24(30)22(28)13-18-5-3-2-4-6-18/h2-10,15-16,21-22H,11-14H2,1H3,(H2,25,29)/t21-,22+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide?
(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 498.63 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 70072665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).