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

C29H26FN3O3S — CID 3316262

IUPAC1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-6-2-1-5-22(23)18-33-24-7-3-4-8-25(24)37-26(29(33)36)17-19-9-11-21(12-10-19)28(35)32-15-13-20(14-16-32)27(31)34/h1-12,17,20H,13-16,18H2,(H2,31,34)
InChIKeyDHIQGKDEMPLMBD-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.84
Rot. Bonds5

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

1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide (PubChem CID 3316262) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
PubChem CID3316262
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC Name1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIInChI=1S/C29H26FN3O3S/c30-23-6-2-1-5-22(23)18-33-24-7-3-4-8-25(24)37-26(29(33)36)17-19-9-11-21(12-10-19)28(35)32-15-13-20(14-16-32)27(31)34/h1-12,17,20H,13-16,18H2,(H2,31,34)
InChIKeyDHIQGKDEMPLMBD-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-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
4-[(2-fluorophenyl)methyl]-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 3512878
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
CID 4672355
4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3647483
1-[2-(2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-4-carboxamide
CID 5020548
(2E)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46259232
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
N-(3-cyclohexylsulfanylpropyl)-4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 5164809
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
(2E)-2-[[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374226
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-[(2-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374285

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide (CID 3316262) is 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc(C=C3Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is DHIQGKDEMPLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c30-23-6-2-1-5-22(23)18-33-24-7-3-4-8-25(24)37-26(29(33)36)17-19-9-11-21(12-10-19)28(35)32-15-13-20(14-16-32)27(31)34/h1-12,17,20H,13-16,18H2,(H2,31,34).
What are the key properties of 1-[4-[[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide?
1-[4-[[4-[(2-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-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 3316262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).