4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one

C20H24N2OS — CID 134144380

IUPAC4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one
SMILESCN(CCCCN1C(=O)CSc2ccccc21)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-21(15-17-9-3-2-4-10-17)13-7-8-14-22-18-11-5-6-12-19(18)24-16-20(22)23/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyDSVANLQLIFXFAL-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.04
Rot. Bonds7

About 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one

4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one (PubChem CID 134144380) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one
PubChem CID134144380
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one
SMILESCN(CCCCN1C(=O)CSc2ccccc21)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-21(15-17-9-3-2-4-10-17)13-7-8-14-22-18-11-5-6-12-19(18)24-16-20(22)23/h2-6,9-12H,7-8,13-16H2,1H3
InChIKeyDSVANLQLIFXFAL-UHFFFAOYSA-N
XLogP4.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one (CID 134144380) is 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one is CN(CCCCN1C(=O)CSc2ccccc21)Cc1ccccc1.
What is the InChIKey of 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one?
The InChIKey is DSVANLQLIFXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-21(15-17-9-3-2-4-10-17)13-7-8-14-22-18-11-5-6-12-19(18)24-16-20(22)23/h2-6,9-12H,7-8,13-16H2,1H3.
What are the key properties of 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one?
4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one has a molecular weight of 340.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[benzyl(methyl)amino]butyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 134144380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).