(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide

C21H26N2O4S — CID 100783965

IUPAC(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-14-18(27-3)10-11-19(16)22-20(24)21(2)12-7-13-23(28(21,25)26)15-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyVVZVZCLIQDOORM-NRFANRHFSA-N
MW402.52 g/mol
LogP3.33
Rot. Bonds5

About (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide

(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide (PubChem CID 100783965) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide
PubChem CID100783965
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-16-14-18(27-3)10-11-19(16)22-20(24)21(2)12-7-13-23(28(21,25)26)15-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24)/t21-/m0/s1
InChIKeyVVZVZCLIQDOORM-NRFANRHFSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100783392
(1S,5S)-3-benzyl-N-(4-methoxy-2-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063523
(5R)-2-(2,6-dimethylphenyl)-N-(4-methoxy-2-methylphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783240
(5S)-N-(4-methoxy-2-methylphenyl)-2-(4-methoxyphenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxamide
CID 100783644
1-(aminomethyl)-N-(4-methoxy-2-methylphenyl)cyclohexane-1-carboxamide
CID 62870974
N-(2,4-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 46341958
2-(2,6-dimethylphenyl)-N-(4-methoxyphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide
CID 133230238
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268
3-ethyl-N-(4-methoxy-2-methylphenyl)piperidine-3-carboxamide
CID 63132813
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(2-methylphenyl)piperidine-1,3-dicarboxamide
CID 53117270
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
N-(4-methoxy-2-methylphenyl)-2,2,3-triphenylpropanamide
CID 100781820

Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide?
The IUPAC name of (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide (CID 100783965) is (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide is COc1ccc(NC(=O)[C@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)c(C)c1.
What is the InChIKey of (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide?
The InChIKey is VVZVZCLIQDOORM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-14-18(27-3)10-11-19(16)22-20(24)21(2)12-7-13-23(28(21,25)26)15-17-8-5-4-6-9-17/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide?
(6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzyl-N-(4-methoxy-2-methylphenyl)-6-methyl-1,1-dioxothiazinane-6-carboxamide is sourced from PubChem (CID 100783965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).