2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide

C21H24N2O3S — CID 55869301

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
SMILESCC(C)OCc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-14(2)26-13-16-9-7-15(8-10-16)12-22-20(24)11-19-21(25)23-17-5-3-4-6-18(17)27-19/h3-10,14,19H,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPUSADNXOTDHWBG-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.73
Rot. Bonds7

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide (PubChem CID 55869301) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
PubChem CID55869301
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
SMILESCC(C)OCc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C21H24N2O3S/c1-14(2)26-13-16-9-7-15(8-10-16)12-22-20(24)11-19-21(25)23-17-5-3-4-6-18(17)27-19/h3-10,14,19H,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPUSADNXOTDHWBG-UHFFFAOYSA-N
XLogP3.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide (CID 55869301) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide is CC(C)OCc1ccc(CNC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
The InChIKey is PUSADNXOTDHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(2)26-13-16-9-7-15(8-10-16)12-22-20(24)11-19-21(25)23-17-5-3-4-6-18(17)27-19/h3-10,14,19H,11-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide has a molecular weight of 384.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55869301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).