N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide

C19H19N3O2S — CID 26071493

IUPACN-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1nccc2ccccc12
InChIInChI=1S/C19H19N3O2S/c23-18(6-3-9-21-19(24)15-8-11-25-13-15)22-12-17-16-5-2-1-4-14(16)7-10-20-17/h1-2,4-5,7-8,10-11,13H,3,6,9,12H2,(H,21,24)(H,22,23)
InChIKeyDXEQGZNDUIAHGB-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.12
Rot. Bonds7

About N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 26071493) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID26071493
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCc1nccc2ccccc12
InChIInChI=1S/C19H19N3O2S/c23-18(6-3-9-21-19(24)15-8-11-25-13-15)22-12-17-16-5-2-1-4-14(16)7-10-20-17/h1-2,4-5,7-8,10-11,13H,3,6,9,12H2,(H,21,24)(H,22,23)
InChIKeyDXEQGZNDUIAHGB-UHFFFAOYSA-N
XLogP3.12
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[3-(naphthalen-1-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30268724
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 35859231
N-[4-oxo-4-[2-(2-pyridin-2-ylquinoline-4-carbonyl)hydrazinyl]butyl]thiophene-3-carboxamide
CID 30454501
N-[4-(2-benzylsulfanylethylamino)-4-oxobutyl]thiophene-3-carboxamide
CID 18195771
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-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991

Frequently Asked Questions

What is the IUPAC name of N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide (CID 26071493) is N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCc1nccc2ccccc12.
What is the InChIKey of N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is DXEQGZNDUIAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18(6-3-9-21-19(24)15-8-11-25-13-15)22-12-17-16-5-2-1-4-14(16)7-10-20-17/h1-2,4-5,7-8,10-11,13H,3,6,9,12H2,(H,21,24)(H,22,23).
What are the key properties of N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isoquinolin-1-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 26071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).