N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide

C19H16N4OS — CID 155230921

IUPACN-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide
SMILESNc1ccc(CNC(=O)c2cc(-n3cnc4ccccc43)cs2)cc1
InChIInChI=1S/C19H16N4OS/c20-14-7-5-13(6-8-14)10-21-19(24)18-9-15(11-25-18)23-12-22-16-3-1-2-4-17(16)23/h1-9,11-12H,10,20H2,(H,21,24)
InChIKeyNCOWISRIOUNDLI-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.60
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide

N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 155230921) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide
PubChem CID155230921
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC NameN-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide
SMILESNc1ccc(CNC(=O)c2cc(-n3cnc4ccccc43)cs2)cc1
InChIInChI=1S/C19H16N4OS/c20-14-7-5-13(6-8-14)10-21-19(24)18-9-15(11-25-18)23-12-22-16-3-1-2-4-17(16)23/h1-9,11-12H,10,20H2,(H,21,24)
InChIKeyNCOWISRIOUNDLI-UHFFFAOYSA-N
XLogP3.60
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(benzimidazol-1-yl)-N-benzylthiophene-2-carboxamide
CID 155230893
4-(benzimidazol-1-yl)thiophene-2-carboxamide
CID 50970159
N-[[4-(benzimidazol-1-yl)phenyl]methyl]pyrazine-2-carboxamide
CID 49004009
3-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 49086261
7-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]heptanamide
CID 119760545
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119760560
4-(acetamidomethyl)-N-[4-(benzimidazol-1-yl)phenyl]benzamide
CID 39964592
4-(benzimidazol-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 24549547
N-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 166402905
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
CID 169434122
(2R)-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 52535721

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide (CID 155230921) is N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide is Nc1ccc(CNC(=O)c2cc(-n3cnc4ccccc43)cs2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide?
The InChIKey is NCOWISRIOUNDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c20-14-7-5-13(6-8-14)10-21-19(24)18-9-15(11-25-18)23-12-22-16-3-1-2-4-17(16)23/h1-9,11-12H,10,20H2,(H,21,24).
What are the key properties of N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide?
N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-(benzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 155230921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).