N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C31H31FN2O2S — CID 92657037

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C31H31FN2O2S/c1-20-6-5-7-26(21(20)2)33-30(35)24-14-10-22(11-15-24)18-29-31(36)34(19-23-12-16-25(32)17-13-23)27-8-3-4-9-28(27)37-29/h3-4,8-18,20-21,26H,5-7,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26-/m1/s1
InChIKeyVISFQNDDSYOSHS-RVUOCUMFSA-N
MW514.67 g/mol
LogP7.06
Rot. Bonds5

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 92657037) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
PubChem CID92657037
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C31H31FN2O2S/c1-20-6-5-7-26(21(20)2)33-30(35)24-14-10-22(11-15-24)18-29-31(36)34(19-23-12-16-25(32)17-13-23)27-8-3-4-9-28(27)37-29/h3-4,8-18,20-21,26H,5-7,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26-/m1/s1
InChIKeyVISFQNDDSYOSHS-RVUOCUMFSA-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 N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide with MolForge

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Related Compounds

(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6154457
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 129419663
N-(2,3-dimethylcyclohexyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 4253397
4-[(Z)-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 92696998
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-[(4-methylsulfanylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92660841
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 92657037) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The InChIKey is VISFQNDDSYOSHS-RVUOCUMFSA-N. The full InChI is InChI=1S/C31H31FN2O2S/c1-20-6-5-7-26(21(20)2)33-30(35)24-14-10-22(11-15-24)18-29-31(36)34(19-23-12-16-25(32)17-13-23)27-8-3-4-9-28(27)37-29/h3-4,8-18,20-21,26H,5-7,19H2,1-2H3,(H,33,35)/b29-18-/t20-,21-,26-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide 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 N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 92657037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).