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

C30H29FN2O2S — CID 6154457

IUPAC(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1
InChIInChI=1S/C30H29FN2O2S/c1-20-7-14-25(15-8-20)32-29(34)23-11-16-27-26(18-23)33(19-22-9-12-24(31)13-10-22)30(35)28(36-27)17-21-5-3-2-4-6-21/h2-6,9-13,16-18,20,25H,7-8,14-15,19H2,1H3,(H,32,34)/b28-17-
InChIKeyOQNXFZAXDINMSI-QRQIAZFYSA-N
MW500.64 g/mol
LogP6.81
Rot. Bonds5

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

(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 6154457) has the molecular formula C30H29FN2O2S and a molecular weight of 500.64 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID6154457
Molecular FormulaC30H29FN2O2S
Molecular Weight500.64 g/mol
Exact Mass500.19
IUPAC Name(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1
InChIInChI=1S/C30H29FN2O2S/c1-20-7-14-25(15-8-20)32-29(34)23-11-16-27-26(18-23)33(19-22-9-12-24(31)13-10-22)30(35)28(36-27)17-21-5-3-2-4-6-21/h2-6,9-13,16-18,20,25H,7-8,14-15,19H2,1H3,(H,32,34)/b28-17-
InChIKeyOQNXFZAXDINMSI-QRQIAZFYSA-N
XLogP6.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374129
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111
(2Z)-2-benzylidene-N-(2,3-dimethylcyclohexyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6086400
ethyl 4-[(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 6154447
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
(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-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3264377
(2Z)-2-benzylidene-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 98349887

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 6154457) is (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide is CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)/C(=C/c2ccccc2)S3)CC1.
What is the InChIKey of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is OQNXFZAXDINMSI-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H29FN2O2S/c1-20-7-14-25(15-8-20)32-29(34)23-11-16-27-26(18-23)33(19-22-9-12-24(31)13-10-22)30(35)28(36-27)17-21-5-3-2-4-6-21/h2-6,9-13,16-18,20,25H,7-8,14-15,19H2,1H3,(H,32,34)/b28-17-.
What are the key properties of (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6154457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).