N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide

C17H19N3O4S — CID 55566722

IUPACN-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESNC(=O)COc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H19N3O4S/c18-15(21)10-24-14-5-3-13(4-6-14)20-16(22)2-1-8-19-17(23)12-7-9-25-11-12/h3-7,9,11H,1-2,8,10H2,(H2,18,21)(H,19,23)(H,20,22)
InChIKeyVLJYUHWVVOREGK-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.76
Rot. Bonds9

About N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 55566722) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID55566722
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESNC(=O)COc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C17H19N3O4S/c18-15(21)10-24-14-5-3-13(4-6-14)20-16(22)2-1-8-19-17(23)12-7-9-25-11-12/h3-7,9,11H,1-2,8,10H2,(H2,18,21)(H,19,23)(H,20,22)
InChIKeyVLJYUHWVVOREGK-UHFFFAOYSA-N
XLogP1.76
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
CID 46552232
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(propan-2-ylamino)butanamide
CID 60849921
3-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]propanamide
CID 43707093
7-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]heptanamide;hydrochloride
CID 119709277
N-[3-oxo-3-(4-phenylanilino)propyl]thiophene-3-carboxamide
CID 46580901
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
3-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]propanamide;hydrochloride
CID 119281562
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide (CID 55566722) is N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide is NC(=O)COc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is VLJYUHWVVOREGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c18-15(21)10-24-14-5-3-13(4-6-14)20-16(22)2-1-8-19-17(23)12-7-9-25-11-12/h3-7,9,11H,1-2,8,10H2,(H2,18,21)(H,19,23)(H,20,22).
What are the key properties of N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-2-oxoethoxy)anilino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 55566722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).