4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide

C28H28FN3O2S — CID 146525588

IUPAC4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCC1CCCN(c2ccccc2)C1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2
InChIInChI=1S/C28H28FN3O2S/c29-24-11-5-4-8-22(24)18-32-25-15-21(12-13-26(25)35-19-27(32)33)28(34)30-16-20-7-6-14-31(17-20)23-9-2-1-3-10-23/h1-5,8-13,15,20H,6-7,14,16-19H2,(H,30,34)
InChIKeyBNDSVFLFVBFNMM-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.11
Rot. Bonds6

About 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide

4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide (PubChem CID 146525588) has the molecular formula C28H28FN3O2S and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide
PubChem CID146525588
Molecular FormulaC28H28FN3O2S
Molecular Weight489.62 g/mol
Exact Mass489.19
IUPAC Name4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCC1CCCN(c2ccccc2)C1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2
InChIInChI=1S/C28H28FN3O2S/c29-24-11-5-4-8-22(24)18-32-25-15-21(12-13-26(25)35-19-27(32)33)28(34)30-16-20-7-6-14-31(17-20)23-9-2-1-3-10-23/h1-5,8-13,15,20H,6-7,14,16-19H2,(H,30,34)
InChIKeyBNDSVFLFVBFNMM-UHFFFAOYSA-N
XLogP5.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 22421974
N-(cyclohexylmethyl)-4-[(2,3-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579257
dimethyl-[2-[[4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]amino]ethyl]azanium
CID 3584464
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-cyclopentyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5064081
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
N-[[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]methyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 152780094
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(2-chloro-6-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3369833
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide (CID 146525588) is 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide is O=C(NCC1CCCN(c2ccccc2)C1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide?
The InChIKey is BNDSVFLFVBFNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2S/c29-24-11-5-4-8-22(24)18-32-25-15-21(12-13-26(25)35-19-27(32)33)28(34)30-16-20-7-6-14-31(17-20)23-9-2-1-3-10-23/h1-5,8-13,15,20H,6-7,14,16-19H2,(H,30,34).
What are the key properties of 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide?
4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3-oxo-N-[(1-phenylpiperidin-3-yl)methyl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146525588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).