3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide

C20H22N2O3S — CID 9145471

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1C
InChIInChI=1S/C20H22N2O3S/c1-12-4-6-16(10-13(12)2)26-9-8-19(23)21-15-5-7-18-17(11-15)22-20(24)14(3)25-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyDBLCGZQZIKTPDA-CQSZACIVSA-N
MW370.47 g/mol
LogP4.14
Rot. Bonds5

About 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (PubChem CID 9145471) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
PubChem CID9145471
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
SMILESCc1ccc(SCCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1C
InChIInChI=1S/C20H22N2O3S/c1-12-4-6-16(10-13(12)2)26-9-8-19(23)21-15-5-7-18-17(11-15)22-20(24)14(3)25-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyDBLCGZQZIKTPDA-CQSZACIVSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide 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-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(2-methylphenyl)propanamide
CID 110778176
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-(2-methoxyethylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 119694637
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-methylphenoxy)propanamide
CID 9145274
3-(4-ethylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 84938811
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466
6-(carbamoylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)hexanamide
CID 18164565

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide (CID 9145471) is 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is Cc1ccc(SCCC(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
The InChIKey is DBLCGZQZIKTPDA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-4-6-16(10-13(12)2)26-9-8-19(23)21-15-5-7-18-17(11-15)22-20(24)14(3)25-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide has a molecular weight of 370.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide is sourced from PubChem (CID 9145471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).