N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

C21H33NO3S — CID 134026792

IUPACN-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO3S/c1-5-6-14-22(19-13-15-26(24,25)16-19)20(23)12-9-17-7-10-18(11-8-17)21(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3
InChIKeyYRJWMXFZVAAXOJ-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.73
Rot. Bonds7

About N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 134026792) has the molecular formula C21H33NO3S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID134026792
Molecular FormulaC21H33NO3S
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC NameN-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H33NO3S/c1-5-6-14-22(19-13-15-26(24,25)16-19)20(23)12-9-17-7-10-18(11-8-17)21(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3
InChIKeyYRJWMXFZVAAXOJ-UHFFFAOYSA-N
XLogP3.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide 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-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508263
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55377281
N-butyl-3-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60940286
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
3-(4-aminophenyl)-N-butyl-N-cyclopropylpropanamide
CID 61105833
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55352317
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
N-butyl-6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 60582042
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 134026792) is N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is CCCCN(C(=O)CCc1ccc(C(C)(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is YRJWMXFZVAAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3S/c1-5-6-14-22(19-13-15-26(24,25)16-19)20(23)12-9-17-7-10-18(11-8-17)21(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3.
What are the key properties of N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 379.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 134026792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).