4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C26H21ClFN3O2S — CID 146579289

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESN#CCC(CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1
InChIInChI=1S/C26H21ClFN3O2S/c27-21-7-4-8-22(28)20(21)15-31-23-13-18(9-10-24(23)34-16-25(31)32)26(33)30-14-19(11-12-29)17-5-2-1-3-6-17/h1-10,13,19H,11,14-16H2,(H,30,33)
InChIKeyUBNYXAGQNONQAH-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.55
Rot. Bonds7

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 146579289) has the molecular formula C26H21ClFN3O2S and a molecular weight of 493.99 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID146579289
Molecular FormulaC26H21ClFN3O2S
Molecular Weight493.99 g/mol
Exact Mass493.10
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESN#CCC(CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1
InChIInChI=1S/C26H21ClFN3O2S/c27-21-7-4-8-22(28)20(21)15-31-23-13-18(9-10-24(23)34-16-25(31)32)26(33)30-14-19(11-12-29)17-5-2-1-3-6-17/h1-10,13,19H,11,14-16H2,(H,30,33)
InChIKeyUBNYXAGQNONQAH-UHFFFAOYSA-N
XLogP5.55
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
CID 3402021
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4086767
N-[2-(4-Chlorophenyl)ethyl]-4-[(2,5-dimethylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4166041
4-[(2,5-Dimethylphenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4168922
N-(2-chlorophenyl)-4-(4-fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide 1-oxide
CID 5065909
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5077616
N-[(2-Chlorophenyl)methyl]-3-acetamido-4-[(4-fluorophenyl)sulfanyl]benzamide
CID 5143373
10-(2-chlorobenzyl)-N-cyclohexyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 5204554
10-(2-chloro-6-fluorobenzyl)-N-cyclopentyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 15990747

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 146579289) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is N#CCC(CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2)c1ccccc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is UBNYXAGQNONQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O2S/c27-21-7-4-8-22(28)20(21)15-31-23-13-18(9-10-24(23)34-16-25(31)32)26(33)30-14-19(11-12-29)17-5-2-1-3-6-17/h1-10,13,19H,11,14-16H2,(H,30,33).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3-cyano-2-phenylpropyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).