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

C26H25FN2O2S — CID 92662043

IUPAC(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O)c1ccccc1
InChIInChI=1S/C26H25FN2O2S/c1-17(25(30)28-18(2)19-10-4-3-5-11-19)24-26(31)29(16-20-12-6-7-13-21(20)27)22-14-8-9-15-23(22)32-24/h3-15,17-18,24H,16H2,1-2H3,(H,28,30)/t17-,18+,24+/m1/s1
InChIKeyHNXIQXDWQCMWNR-YTZAWJCFSA-N
MW448.56 g/mol
LogP5.35
Rot. Bonds6

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

(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 92662043) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID92662043
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O)c1ccccc1
InChIInChI=1S/C26H25FN2O2S/c1-17(25(30)28-18(2)19-10-4-3-5-11-19)24-26(31)29(16-20-12-6-7-13-21(20)27)22-14-8-9-15-23(22)32-24/h3-15,17-18,24H,16H2,1-2H3,(H,28,30)/t17-,18+,24+/m1/s1
InChIKeyHNXIQXDWQCMWNR-YTZAWJCFSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92662071
(2S)-2-[(2R)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 92662047
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662068
2-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 20857365
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662055
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20968848
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 20857327
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 92662061
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 92662085
(2R)-N-[3-(4-benzylpiperidin-1-yl)propyl]-2-[(2S)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
CID 98207057
(2S)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124772295
2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 20857338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 92662043) is (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is HNXIQXDWQCMWNR-YTZAWJCFSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-17(25(30)28-18(2)19-10-4-3-5-11-19)24-26(31)29(16-20-12-6-7-13-21(20)27)22-14-8-9-15-23(22)32-24/h3-15,17-18,24H,16H2,1-2H3,(H,28,30)/t17-,18+,24+/m1/s1.
What are the key properties of (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide?
(2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 448.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 92662043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).