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

C26H25ClN2O2S — CID 92662055

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccccc1CN1C(=O)[C@H]([C@@H](C)C(=O)NCc2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C26H25ClN2O2S/c1-17-7-3-4-8-20(17)16-29-22-9-5-6-10-23(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)/t18-,24+/m1/s1
InChIKeyQGUJIECCSOSPRZ-KOSHJBKYSA-N
MW465.02 g/mol
LogP5.61
Rot. Bonds6

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

(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 92662055) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID92662055
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccccc1CN1C(=O)[C@H]([C@@H](C)C(=O)NCc2ccc(Cl)cc2)Sc2ccccc21
InChIInChI=1S/C26H25ClN2O2S/c1-17-7-3-4-8-20(17)16-29-22-9-5-6-10-23(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)/t18-,24+/m1/s1
InChIKeyQGUJIECCSOSPRZ-KOSHJBKYSA-N
XLogP5.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 92662055) is (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is Cc1ccccc1CN1C(=O)[C@H]([C@@H](C)C(=O)NCc2ccc(Cl)cc2)Sc2ccccc21.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is QGUJIECCSOSPRZ-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17-7-3-4-8-20(17)16-29-22-9-5-6-10-23(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)/t18-,24+/m1/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 465.02 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-[(2S)-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 92662055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).