N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide

C17H20N2O2S — CID 18108696

IUPACN-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCc1ccccc1
InChIInChI=1S/C17H20N2O2S/c20-16(18-11-8-14-5-2-1-3-6-14)7-4-10-19-17(21)15-9-12-22-13-15/h1-3,5-6,9,12-13H,4,7-8,10-11H2,(H,18,20)(H,19,21)
InChIKeyRTTXZRXIMFKJFP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.62
Rot. Bonds8

About N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide

N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide (PubChem CID 18108696) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
PubChem CID18108696
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCCc1ccccc1
InChIInChI=1S/C17H20N2O2S/c20-16(18-11-8-14-5-2-1-3-6-14)7-4-10-19-17(21)15-9-12-22-13-15/h1-3,5-6,9,12-13H,4,7-8,10-11H2,(H,18,20)(H,19,21)
InChIKeyRTTXZRXIMFKJFP-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.62
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-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18195771
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18272017
N-[4-[2-(ethylamino)ethylamino]-4-oxobutyl]thiophene-3-carboxamide;hydrochloride
CID 119506031
N-[4-(3-hydroxybutylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 111429071
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
2-methyl-2-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 120701095
N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 38162912
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide (CID 18108696) is N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCCc1ccccc1.
What is the InChIKey of N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide?
The InChIKey is RTTXZRXIMFKJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-16(18-11-8-14-5-2-1-3-6-14)7-4-10-19-17(21)15-9-12-22-13-15/h1-3,5-6,9,12-13H,4,7-8,10-11H2,(H,18,20)(H,19,21).
What are the key properties of N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide?
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide is sourced from PubChem (CID 18108696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).