4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide

C23H24N2O3S — CID 56564830

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H24N2O3S/c1-2-16-28-19-9-7-18(8-10-19)13-14-24-22(26)11-12-23(27)25-15-17-29-21-6-4-3-5-20(21)25/h1,3-10H,11-17H2,(H,24,26)
InChIKeyPSIZZVWHYMDOMX-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.28
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide (PubChem CID 56564830) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
PubChem CID56564830
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIInChI=1S/C23H24N2O3S/c1-2-16-28-19-9-7-18(8-10-19)13-14-24-22(26)11-12-23(27)25-15-17-29-21-6-4-3-5-20(21)25/h1,3-10H,11-17H2,(H,24,26)
InChIKeyPSIZZVWHYMDOMX-UHFFFAOYSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(phenoxymethyl)phenyl]methyl]butanamide
CID 56563342
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-oxobutanamide
CID 56566771
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 56564886
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
methyl N-[4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]phenyl]carbamate
CID 56565255
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 56563083
N-(2-amino-2-oxoethyl)-4-[[[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]amino]methyl]benzamide
CID 56562773
4-(4-fluorophenoxy)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 86874580
4-[2-(2-fluorophenyl)acetyl]-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperazine-1-carboxamide
CID 86875433
N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56564928

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide (CID 56564830) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide is C#CCOc1ccc(CCNC(=O)CCC(=O)N2CCSc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
The InChIKey is PSIZZVWHYMDOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-16-28-19-9-7-18(8-10-19)13-14-24-22(26)11-12-23(27)25-15-17-29-21-6-4-3-5-20(21)25/h1,3-10H,11-17H2,(H,24,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide has a molecular weight of 408.52 g/mol, XLogP of 3.28, 8 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-[2-(4-prop-2-ynoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 56564830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).