N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide

C21H22N2O4S — CID 7747573

IUPACN-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1C
InChIInChI=1S/C21H22N2O4S/c1-13-4-6-16(8-14(13)2)22-20(25)12-28-11-18(24)15-5-7-19-17(9-15)23(3)21(26)10-27-19/h4-9H,10-12H2,1-3H3,(H,22,25)
InChIKeyXSHFWSJYHKDOHJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.21
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide

N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 7747573) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
PubChem CID7747573
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1C
InChIInChI=1S/C21H22N2O4S/c1-13-4-6-16(8-14(13)2)22-20(25)12-28-11-18(24)15-5-7-19-17(9-15)23(3)21(26)10-27-19/h4-9H,10-12H2,1-3H3,(H,22,25)
InChIKeyXSHFWSJYHKDOHJ-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770445
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
N-(3-chloro-4-methylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763897
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
N-(3-chloro-4-methylphenyl)-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770464
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
N-(4-acetylphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763910
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
N-(4-hydroxy-3-methoxyphenyl)-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 131934697

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide (CID 7747573) is N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide?
The InChIKey is XSHFWSJYHKDOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13-4-6-16(8-14(13)2)22-20(25)12-28-11-18(24)15-5-7-19-17(9-15)23(3)21(26)10-27-19/h4-9H,10-12H2,1-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 398.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 7747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).