1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide

C29H26FN3O3S — CID 4207555

IUPAC1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)cc2)CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-11-7-20(8-12-23)18-33-24-3-1-2-4-25(24)37-26(29(33)36)17-19-5-9-22(10-6-19)28(35)32-15-13-21(14-16-32)27(31)34/h1-12,17,21H,13-16,18H2,(H2,31,34)
InChIKeyJFLRRPIILZTYRH-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.84
Rot. Bonds5

About 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide

1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide (PubChem CID 4207555) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
PubChem CID4207555
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC Name1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)cc2)CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-11-7-20(8-12-23)18-33-24-3-1-2-4-25(24)37-26(29(33)36)17-19-5-9-22(10-6-19)28(35)32-15-13-21(14-16-32)27(31)34/h1-12,17,21H,13-16,18H2,(H2,31,34)
InChIKeyJFLRRPIILZTYRH-UHFFFAOYSA-N
XLogP4.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 3316262
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
N-cyclohexyl-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46250030
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
1-[2-(2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxamide
CID 5020548
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
ethyl 4-[(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 6154447
4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 92657037

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide (CID 4207555) is 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is JFLRRPIILZTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c30-23-11-7-20(8-12-23)18-33-24-3-1-2-4-25(24)37-26(29(33)36)17-19-5-9-22(10-6-19)28(35)32-15-13-21(14-16-32)27(31)34/h1-12,17,21H,13-16,18H2,(H2,31,34).
What are the key properties of 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 4207555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).