4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide

C20H26N4O3S — CID 56565118

IUPAC4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide
SMILESCC(C)c1noc(CCCNC(=O)CCC(=O)N2CCSc3ccccc32)n1
InChIInChI=1S/C20H26N4O3S/c1-14(2)20-22-18(27-23-20)8-5-11-21-17(25)9-10-19(26)24-12-13-28-16-7-4-3-6-15(16)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,21,25)
InChIKeyMSYXYXYQNBQGBP-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.16
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide (PubChem CID 56565118) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide
PubChem CID56565118
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide
SMILESCC(C)c1noc(CCCNC(=O)CCC(=O)N2CCSc3ccccc32)n1
InChIInChI=1S/C20H26N4O3S/c1-14(2)20-22-18(27-23-20)8-5-11-21-17(25)9-10-19(26)24-12-13-28-16-7-4-3-6-15(16)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,21,25)
InChIKeyMSYXYXYQNBQGBP-UHFFFAOYSA-N
XLogP3.16
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]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

N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(1-phenylethoxy)propyl]butanamide
CID 56559616
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2,3-dihydroindole-1-carboxamide
CID 52826046
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2-morpholin-4-ylethyl)-4-oxobutanamide
CID 20899600
N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 60590938
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
CID 55666917
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
(E)-3-phenyl-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
CID 49033078
N-(3-hydroxypropyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110893892
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-4-oxobutanamide
CID 56564227
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-oxobutanamide
CID 20899604
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39547754

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide (CID 56565118) is 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide is CC(C)c1noc(CCCNC(=O)CCC(=O)N2CCSc3ccccc32)n1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide?
The InChIKey is MSYXYXYQNBQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14(2)20-22-18(27-23-20)8-5-11-21-17(25)9-10-19(26)24-12-13-28-16-7-4-3-6-15(16)24/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,21,25).
What are the key properties of 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide?
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide has a molecular weight of 402.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]butanamide is sourced from PubChem (CID 56565118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).