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

C29H27FN2O2S — CID 46250030

IUPACN-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H27FN2O2S/c30-23-16-12-21(13-17-23)19-32-25-8-4-5-9-26(25)35-27(29(32)34)18-20-10-14-22(15-11-20)28(33)31-24-6-2-1-3-7-24/h4-5,8-18,24H,1-3,6-7,19H2,(H,31,33)/b27-18-
InChIKeyFHAVYNRDQQBCOS-IMRQLAEWSA-N
MW486.61 g/mol
LogP6.57
Rot. Bonds5

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

N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46250030) has the molecular formula C29H27FN2O2S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
PubChem CID46250030
Molecular FormulaC29H27FN2O2S
Molecular Weight486.61 g/mol
Exact Mass486.18
IUPAC NameN-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
SMILESO=C(NC1CCCCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H27FN2O2S/c30-23-16-12-21(13-17-23)19-32-25-8-4-5-9-26(25)35-27(29(32)34)18-20-10-14-22(15-11-20)28(33)31-24-6-2-1-3-7-24/h4-5,8-18,24H,1-3,6-7,19H2,(H,31,33)/b27-18-
InChIKeyFHAVYNRDQQBCOS-IMRQLAEWSA-N
XLogP6.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.57
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

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-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
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019
N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3264377
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
N-(3-butylsulfanylpropyl)-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46372735
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 46250012
(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-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 6270842

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The IUPAC name of N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46250030) is N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The canonical SMILES for N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is O=C(NC1CCCCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
The InChIKey is FHAVYNRDQQBCOS-IMRQLAEWSA-N. The full InChI is InChI=1S/C29H27FN2O2S/c30-23-16-12-21(13-17-23)19-32-25-8-4-5-9-26(25)35-27(29(32)34)18-20-10-14-22(15-11-20)28(33)31-24-6-2-1-3-7-24/h4-5,8-18,24H,1-3,6-7,19H2,(H,31,33)/b27-18-.
What are the key properties of N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 486.61 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46250030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).