2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide

C26H25FN2O2S — CID 5071888

IUPAC2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H25FN2O2S/c1-17-11-13-19(14-12-17)15-28-25(30)18(2)24-26(31)29(16-20-7-3-4-8-21(20)27)22-9-5-6-10-23(22)32-24/h3-14,18,24H,15-16H2,1-2H3,(H,28,30)
InChIKeyBDLASRGRMJEGPY-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.09
Rot. Bonds6

About 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide

2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 5071888) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID5071888
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(C)C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H25FN2O2S/c1-17-11-13-19(14-12-17)15-28-25(30)18(2)24-26(31)29(16-20-7-3-4-8-21(20)27)22-9-5-6-10-23(22)32-24/h3-14,18,24H,15-16H2,1-2H3,(H,28,30)
InChIKeyBDLASRGRMJEGPY-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
4-(2-fluorobenzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 3244415
N-{1-[3-(3-Oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-propyl]-piperidin-4-yl}-2-phenyl-acetamide
CID 44207208
2-[4-(2-Cyclohexyl-ethyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl]-N-hydroxy-acetamide
CID 44283282
2-(4-Cyclohexylmethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283284
2-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283367
N-hydroxy-2-[4-(4-methylpentyl)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 44283368
N-hydroxy-2-[3-oxo-4-(2-phenylethyl)-1,4-benzothiazin-2-yl]acetamide
CID 44283593
2-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 2565036
2-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 3243123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 5071888) is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)C(C)C2Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is BDLASRGRMJEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-17-11-13-19(14-12-17)15-28-25(30)18(2)24-26(31)29(16-20-7-3-4-8-21(20)27)22-9-5-6-10-23(22)32-24/h3-14,18,24H,15-16H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide?
2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 448.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 5071888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).