N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C25H28N2O2S — CID 46250941

IUPACN-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1
InChIInChI=1S/C25H28N2O2S/c1-17-11-13-19(14-12-17)15-23-25(29)27(21-9-5-6-10-22(21)30-23)16-24(28)26-20-8-4-3-7-18(20)2/h5-6,9-15,18,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15+
InChIKeyNHPWKBHLEZREIZ-HZHRSRAPSA-N
MW420.58 g/mol
LogP5.17
Rot. Bonds4

About N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46250941) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
PubChem CID46250941
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
SMILESCc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1
InChIInChI=1S/C25H28N2O2S/c1-17-11-13-19(14-12-17)15-23-25(29)27(21-9-5-6-10-22(21)30-23)16-24(28)26-20-8-4-3-7-18(20)2/h5-6,9-15,18,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15+
InChIKeyNHPWKBHLEZREIZ-HZHRSRAPSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.17
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

2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 92657385
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92657290
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
N-[2-(3-methylphenyl)ethyl]-2-[2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 3335417
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7777606
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-cyclopentylacetamide
CID 46251016
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372600
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46250941) is N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NC3CCCCC3C)C2=O)cc1.
What is the InChIKey of N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is NHPWKBHLEZREIZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17-11-13-19(14-12-17)15-23-25(29)27(21-9-5-6-10-22(21)30-23)16-24(28)26-20-8-4-3-7-18(20)2/h5-6,9-15,18,20H,3-4,7-8,16H2,1-2H3,(H,26,28)/b23-15+.
What are the key properties of N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?
N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 420.58 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46250941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).