4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

C17H22N2O3S — CID 6625846

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCO1
InChIInChI=1S/C17H22N2O3S/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)
InChIKeyMCVXDNDRUXEOBX-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.20
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 6625846) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
PubChem CID6625846
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCO1
InChIInChI=1S/C17H22N2O3S/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)
InChIKeyMCVXDNDRUXEOBX-UHFFFAOYSA-N
XLogP2.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide 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-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide (CID 6625846) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide is O=C(CCC(=O)N1CCSc2ccccc21)NCC1CCCO1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is MCVXDNDRUXEOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 334.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 6625846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).