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

C23H28N2O4S — CID 92662061

IUPAC(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCOC(CNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O)OC
InChIInChI=1S/C23H28N2O4S/c1-15-9-11-17(12-10-15)14-25-18-7-5-6-8-19(18)30-21(23(25)27)16(2)22(26)24-13-20(28-3)29-4/h5-12,16,20-21H,13-14H2,1-4H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyCTGDXMYVJYQTJB-KKSFZXQISA-N
MW428.55 g/mol
LogP3.37
Rot. Bonds8

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

(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 92662061) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID92662061
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCOC(CNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O)OC
InChIInChI=1S/C23H28N2O4S/c1-15-9-11-17(12-10-15)14-25-18-7-5-6-8-19(18)30-21(23(25)27)16(2)22(26)24-13-20(28-3)29-4/h5-12,16,20-21H,13-14H2,1-4H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyCTGDXMYVJYQTJB-KKSFZXQISA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 92662061) is (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is COC(CNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O)OC.
What is the InChIKey of (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is CTGDXMYVJYQTJB-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-9-11-17(12-10-15)14-25-18-7-5-6-8-19(18)30-21(23(25)27)16(2)22(26)24-13-20(28-3)29-4/h5-12,16,20-21H,13-14H2,1-4H3,(H,24,26)/t16-,21-/m0/s1.
What are the key properties of (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
(2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 428.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,2-dimethoxyethyl)-2-[(2S)-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 92662061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).