3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C25H32N4O5S2 — CID 99729127

IUPAC3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1
InChIInChI=1S/C25H32N4O5S2/c1-17-5-7-19(8-6-17)29-13-12-28(16-18(29)2)24(30)21(11-14-35-4)26-36(32,33)20-9-10-22-23(15-20)34-25(31)27(22)3/h5-10,15,18,21,26H,11-14,16H2,1-4H3/t18-,21-/m0/s1
InChIKeyHJPACAZGPCIJON-RXVVDRJESA-N
MW532.69 g/mol
LogP2.58
Rot. Bonds8

About 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide

3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 99729127) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID99729127
Molecular FormulaC25H32N4O5S2
Molecular Weight532.69 g/mol
Exact Mass532.18
IUPAC Name3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1
InChIInChI=1S/C25H32N4O5S2/c1-17-5-7-19(8-6-17)29-13-12-28(16-18(29)2)24(30)21(11-14-35-4)26-36(32,33)20-9-10-22-23(15-20)34-25(31)27(22)3/h5-10,15,18,21,26H,11-14,16H2,1-4H3/t18-,21-/m0/s1
InChIKeyHJPACAZGPCIJON-RXVVDRJESA-N
XLogP2.58
TPSA104.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92533441
N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 20873644
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20864208
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 99729127) is 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide is CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1.
What is the InChIKey of 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is HJPACAZGPCIJON-RXVVDRJESA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-17-5-7-19(8-6-17)29-13-12-28(16-18(29)2)24(30)21(11-14-35-4)26-36(32,33)20-9-10-22-23(15-20)34-25(31)27(22)3/h5-10,15,18,21,26H,11-14,16H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 532.69 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 99729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).