N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide

C17H20N2O2S — CID 51191802

IUPACN-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C17H20N2O2S/c1-12-5-3-6-13(2)16(12)19-15(20)7-4-9-18-17(21)14-8-10-22-11-14/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNAZMGOSDZNJDHT-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.51
Rot. Bonds6

About N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 51191802) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID51191802
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C17H20N2O2S/c1-12-5-3-6-13(2)16(12)19-15(20)7-4-9-18-17(21)14-8-10-22-11-14/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyNAZMGOSDZNJDHT-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[3-(2,6-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 78802763
N-[4-[[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 96530075
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 78802955
N-[4-(2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17498578
N-[4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 167848019
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 110887400
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide (CID 51191802) is N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide is Cc1cccc(C)c1NC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is NAZMGOSDZNJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-5-3-6-13(2)16(12)19-15(20)7-4-9-18-17(21)14-8-10-22-11-14/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 51191802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).