4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

C29H28N2O2S — CID 4070495

IUPAC4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C29H28N2O2S/c1-21-8-7-9-23(18-21)20-31-25-10-3-4-11-26(25)34-27(29(31)33)19-22-12-14-24(15-13-22)28(32)30-16-5-2-6-17-30/h3-4,7-15,18-19H,2,5-6,16-17,20H2,1H3
InChIKeySNUJRYJTPGWTDD-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.30
Rot. Bonds4

About 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one

4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (PubChem CID 4070495) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
PubChem CID4070495
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC Name4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C29H28N2O2S/c1-21-8-7-9-23(18-21)20-31-25-10-3-4-11-26(25)34-27(29(31)33)19-22-12-14-24(15-13-22)28(32)30-16-5-2-6-17-30/h3-4,7-15,18-19H,2,5-6,16-17,20H2,1H3
InChIKeySNUJRYJTPGWTDD-UHFFFAOYSA-N
XLogP6.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538908
4-[(3-chlorophenyl)methyl]-2-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4160148
4-[(3-chlorophenyl)methyl]-2-[[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3351591
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3264377
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one (CID 4070495) is 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)C(=Cc3ccc(C(=O)N4CCCCC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
The InChIKey is SNUJRYJTPGWTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-21-8-7-9-23(18-21)20-31-25-10-3-4-11-26(25)34-27(29(31)33)19-22-12-14-24(15-13-22)28(32)30-16-5-2-6-17-30/h3-4,7-15,18-19H,2,5-6,16-17,20H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one?
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one has a molecular weight of 468.62 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4070495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).