1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid

C17H21N3O6S — CID 163341406

IUPAC1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid
SMILESCC(C)c1ccc(-c2nnc(NC(=O)C3CCS(=O)(=O)C3)o2)cc1.O=CO
InChIInChI=1S/C16H19N3O4S.CH2O2/c1-10(2)11-3-5-12(6-4-11)15-18-19-16(23-15)17-14(20)13-7-8-24(21,22)9-13;2-1-3/h3-6,10,13H,7-9H2,1-2H3,(H,17,19,20);1H,(H,2,3)
InChIKeyTXGZERLJBPECPL-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.93
Rot. Bonds4

About 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid

1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid (PubChem CID 163341406) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid.

Molecular Properties

Compound Name1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid
PubChem CID163341406
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid
SMILESCC(C)c1ccc(-c2nnc(NC(=O)C3CCS(=O)(=O)C3)o2)cc1.O=CO
InChIInChI=1S/C16H19N3O4S.CH2O2/c1-10(2)11-3-5-12(6-4-11)15-18-19-16(23-15)17-14(20)13-7-8-24(21,22)9-13;2-1-3/h3-6,10,13H,7-9H2,1-2H3,(H,17,19,20);1H,(H,2,3)
InChIKeyTXGZERLJBPECPL-UHFFFAOYSA-N
XLogP1.93
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid 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-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254358
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254360
2-(benzenesulfonyl)-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 7254447
3-(benzenesulfonyl)-N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16821863
3-(benzenesulfonyl)-N-[5-(3-methanesulfonylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16799917
3-(benzenesulfonyl)-N-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 7244079
4-(benzylsulfonyl)-N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)butanamide
CID 41612020
4-(phenylsulfonyl)-N-(5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-yl)butanamide
CID 43972487
N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide
CID 7295069
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide
CID 7295095
4-tert-butyl-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578265
Methyl 4-[[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7578334

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid?
The IUPAC name of 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid (CID 163341406) is 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid.
What is the SMILES notation for 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid?
The canonical SMILES for 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid is CC(C)c1ccc(-c2nnc(NC(=O)C3CCS(=O)(=O)C3)o2)cc1.O=CO.
What is the InChIKey of 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid?
The InChIKey is TXGZERLJBPECPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S.CH2O2/c1-10(2)11-3-5-12(6-4-11)15-18-19-16(23-15)17-14(20)13-7-8-24(21,22)9-13;2-1-3/h3-6,10,13H,7-9H2,1-2H3,(H,17,19,20);1H,(H,2,3).
What are the key properties of 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid?
1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid has a molecular weight of 395.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]thiolane-3-carboxamide;formic acid is sourced from PubChem (CID 163341406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).