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

C31H31FN2O2S — CID 129431073

IUPAC(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C31H31FN2O2S/c1-20-7-6-10-26(21(20)2)33-30(35)24-13-16-28-27(18-24)34(19-23-11-14-25(32)15-12-23)31(36)29(37-28)17-22-8-4-3-5-9-22/h3-5,8-9,11-18,20-21,26H,6-7,10,19H2,1-2H3,(H,33,35)/b29-17-/t20-,21+,26-/m1/s1
InChIKeyVPLVUSZRTNTUST-ALFGKRAWSA-N
MW514.67 g/mol
LogP7.06
Rot. Bonds5

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

(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 129431073) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID129431073
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC Name(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C31H31FN2O2S/c1-20-7-6-10-26(21(20)2)33-30(35)24-13-16-28-27(18-24)34(19-23-11-14-25(32)15-12-23)31(36)29(37-28)17-22-8-4-3-5-9-22/h3-5,8-9,11-18,20-21,26H,6-7,10,19H2,1-2H3,(H,33,35)/b29-17-/t20-,21+,26-/m1/s1
InChIKeyVPLVUSZRTNTUST-ALFGKRAWSA-N
XLogP7.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6154457
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657097
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
5-[(3-chlorophenyl)methyl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98477561
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-benzothiazine-6-carboxamide
CID 6034330
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 129431073) is (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2.
What is the InChIKey of (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is VPLVUSZRTNTUST-ALFGKRAWSA-N. The full InChI is InChI=1S/C31H31FN2O2S/c1-20-7-6-10-26(21(20)2)33-30(35)24-13-16-28-27(18-24)34(19-23-11-14-25(32)15-12-23)31(36)29(37-28)17-22-8-4-3-5-9-22/h3-5,8-9,11-18,20-21,26H,6-7,10,19H2,1-2H3,(H,33,35)/b29-17-/t20-,21+,26-/m1/s1.
What are the key properties of (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 129431073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).