N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

C15H22N2O3S — CID 109026478

IUPACN-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CCNC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-11-3-4-12(2)14(9-11)17-15(18)5-7-16-13-6-8-21(19,20)10-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyKIVPQCGEHWFXHC-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.41
Rot. Bonds5

About N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide

N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (PubChem CID 109026478) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
PubChem CID109026478
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CCNC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-11-3-4-12(2)14(9-11)17-15(18)5-7-16-13-6-8-21(19,20)10-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyKIVPQCGEHWFXHC-UHFFFAOYSA-N
XLogP1.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026566
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
1-N-(2,5-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138199
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
(2S)-N-(2,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-phenylacetamide
CID 8009326
2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
N-tert-butyl-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 112688507
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide (CID 109026478) is N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is Cc1ccc(C)c(NC(=O)CCNC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
The InChIKey is KIVPQCGEHWFXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-3-4-12(2)14(9-11)17-15(18)5-7-16-13-6-8-21(19,20)10-13/h3-4,9,13,16H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide?
N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide has a molecular weight of 310.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide is sourced from PubChem (CID 109026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).