N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C25H30N2O2S — CID 92653977

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2C(=O)CSc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc32)cc1
InChIInChI=1S/C25H30N2O2S/c1-16-7-9-19(10-8-16)14-27-22-13-20(11-12-23(22)30-15-24(27)28)25(29)26-21-6-4-5-17(2)18(21)3/h7-13,17-18,21H,4-6,14-15H2,1-3H3,(H,26,29)/t17-,18+,21+/m0/s1
InChIKeyMXFYPYCYKPJJBF-WAOWUJCRSA-N
MW422.59 g/mol
LogP5.19
Rot. Bonds4

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92653977) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID92653977
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(CN2C(=O)CSc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc32)cc1
InChIInChI=1S/C25H30N2O2S/c1-16-7-9-19(10-8-16)14-27-22-13-20(11-12-23(22)30-15-24(27)28)25(29)26-21-6-4-5-17(2)18(21)3/h7-13,17-18,21H,4-6,14-15H2,1-3H3,(H,26,29)/t17-,18+,21+/m0/s1
InChIKeyMXFYPYCYKPJJBF-WAOWUJCRSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
N-cyclohexyl-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4168928
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
N-cyclopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5064081
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92653977) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(CN2C(=O)CSc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc32)cc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is MXFYPYCYKPJJBF-WAOWUJCRSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-16-7-9-19(10-8-16)14-27-22-13-20(11-12-23(22)30-15-24(27)28)25(29)26-21-6-4-5-17(2)18(21)3/h7-13,17-18,21H,4-6,14-15H2,1-3H3,(H,26,29)/t17-,18+,21+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 422.59 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).