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

C26H25FN2O2S — CID 20968848

IUPACN-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)cc1
InChIInChI=1S/C26H25FN2O2S/c1-17-7-9-20(10-8-17)16-29-22-5-3-4-6-23(22)32-24(26(29)31)18(2)25(30)28-15-19-11-13-21(27)14-12-19/h3-14,18,24H,15-16H2,1-2H3,(H,28,30)
InChIKeyNHHABUQKFPPKQU-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.09
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 20968848) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID20968848
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)cc1
InChIInChI=1S/C26H25FN2O2S/c1-17-7-9-20(10-8-17)16-29-22-5-3-4-6-23(22)32-24(26(29)31)18(2)25(30)28-15-19-11-13-21(27)14-12-19/h3-14,18,24H,15-16H2,1-2H3,(H,28,30)
InChIKeyNHHABUQKFPPKQU-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

(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662055
(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 92662047
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20857327
2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 20857338
2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 20857365
(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 98207057
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 92662085
(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 92662043
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662068
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92662071
(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124772295

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 20968848) is N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is Cc1ccc(CN2C(=O)C(C(C)C(=O)NCc3ccc(F)cc3)Sc3ccccc32)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is NHHABUQKFPPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-17-7-9-20(10-8-17)16-29-22-5-3-4-6-23(22)32-24(26(29)31)18(2)25(30)28-15-19-11-13-21(27)14-12-19/h3-14,18,24H,15-16H2,1-2H3,(H,28,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]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 N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 20968848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).