(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide

C28H30N2O2S — CID 92662071

IUPAC(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)N[C@H](C)c3ccccc3)Sc3ccccc32)c1
InChIInChI=1S/C28H30N2O2S/c1-18-14-15-19(2)23(16-18)17-30-24-12-8-9-13-25(24)33-26(28(30)32)20(3)27(31)29-21(4)22-10-6-5-7-11-22/h5-16,20-21,26H,17H2,1-4H3,(H,29,31)/t20-,21+,26-/m0/s1
InChIKeyDVDOOHCGKKOUCV-UZINWLIJSA-N
MW458.63 g/mol
LogP5.82
Rot. Bonds6

About (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide

(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 92662071) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
PubChem CID92662071
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)N[C@H](C)c3ccccc3)Sc3ccccc32)c1
InChIInChI=1S/C28H30N2O2S/c1-18-14-15-19(2)23(16-18)17-30-24-12-8-9-13-25(24)33-26(28(30)32)20(3)27(31)29-21(4)22-10-6-5-7-11-22/h5-16,20-21,26H,17H2,1-4H3,(H,29,31)/t20-,21+,26-/m0/s1
InChIKeyDVDOOHCGKKOUCV-UZINWLIJSA-N
XLogP5.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide (CID 92662071) is (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide is Cc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)N[C@H](C)c3ccccc3)Sc3ccccc32)c1.
What is the InChIKey of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is DVDOOHCGKKOUCV-UZINWLIJSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-18-14-15-19(2)23(16-18)17-30-24-12-8-9-13-25(24)33-26(28(30)32)20(3)27(31)29-21(4)22-10-6-5-7-11-22/h5-16,20-21,26H,17H2,1-4H3,(H,29,31)/t20-,21+,26-/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide?
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 458.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 92662071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).