4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C24H32N4OS — CID 5309796

IUPAC4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIInChI=1S/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29)
InChIKeyPGZXJQIYYBDFMR-UHFFFAOYSA-N
MW424.61 g/mol
LogP3.17
Rot. Bonds7

About 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 5309796) has the molecular formula C24H32N4OS and a molecular weight of 424.61 g/mol. Its IUPAC name is 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID5309796
Molecular FormulaC24H32N4OS
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIInChI=1S/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29)
InChIKeyPGZXJQIYYBDFMR-UHFFFAOYSA-N
XLogP3.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 5309796) is 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1.
What is the InChIKey of 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is PGZXJQIYYBDFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29).
What are the key properties of 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5309796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).