4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide

C21H25N3O5S2 — CID 20864202

IUPAC4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide
SMILESCSc1cccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C21H25N3O5S2/c1-13(2)10-17(20(25)22-14-6-5-7-15(11-14)30-4)23-31(27,28)16-8-9-18-19(12-16)29-21(26)24(18)3/h5-9,11-13,17,23H,10H2,1-4H3,(H,22,25)
InChIKeySRZHDFCGARXBDY-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.19
Rot. Bonds8

About 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide

4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide (PubChem CID 20864202) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide.

Molecular Properties

Compound Name4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide
PubChem CID20864202
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide
SMILESCSc1cccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C21H25N3O5S2/c1-13(2)10-17(20(25)22-14-6-5-7-15(11-14)30-4)23-31(27,28)16-8-9-18-19(12-16)29-21(26)24(18)3/h5-9,11-13,17,23H,10H2,1-4H3,(H,22,25)
InChIKeySRZHDFCGARXBDY-UHFFFAOYSA-N
XLogP3.19
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylphenyl)pentanamide
CID 6622401
N-(3-methoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864181
N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864199
(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665413
(2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665389
N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864176
(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665432
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665390
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
N-(4-ethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20864229
N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 20873644
N-[(2R)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 92665417

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide?
The IUPAC name of 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide (CID 20864202) is 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide.
What is the SMILES notation for 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide?
The canonical SMILES for 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide is CSc1cccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide?
The InChIKey is SRZHDFCGARXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-13(2)10-17(20(25)22-14-6-5-7-15(11-14)30-4)23-31(27,28)16-8-9-18-19(12-16)29-21(26)24(18)3/h5-9,11-13,17,23H,10H2,1-4H3,(H,22,25).
What are the key properties of 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide?
4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide has a molecular weight of 463.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide is sourced from PubChem (CID 20864202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).