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

C24H30N2O2S — CID 92662068

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2cc(C)ccc2C)C1=O
InChIInChI=1S/C24H30N2O2S/c1-6-17(4)25-23(27)18(5)22-24(28)26(20-9-7-8-10-21(20)29-22)14-19-13-15(2)11-12-16(19)3/h7-13,17-18,22H,6,14H2,1-5H3,(H,25,27)/t17-,18-,22-/m0/s1
InChIKeyFFNLTCKLVOJFIY-SPEDKVCISA-N
MW410.58 g/mol
LogP4.86
Rot. Bonds6

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

(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 92662068) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID92662068
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2cc(C)ccc2C)C1=O
InChIInChI=1S/C24H30N2O2S/c1-6-17(4)25-23(27)18(5)22-24(28)26(20-9-7-8-10-21(20)29-22)14-19-13-15(2)11-12-16(19)3/h7-13,17-18,22H,6,14H2,1-5H3,(H,25,27)/t17-,18-,22-/m0/s1
InChIKeyFFNLTCKLVOJFIY-SPEDKVCISA-N
XLogP4.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 92662068) is (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2cc(C)ccc2C)C1=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is FFNLTCKLVOJFIY-SPEDKVCISA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-6-17(4)25-23(27)18(5)22-24(28)26(20-9-7-8-10-21(20)29-22)14-19-13-15(2)11-12-16(19)3/h7-13,17-18,22H,6,14H2,1-5H3,(H,25,27)/t17-,18-,22-/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 410.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 92662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).