5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile

C16H16N4S — CID 79538680

IUPAC5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCn2cnc3ccccc32)c1
InChIInChI=1S/C16H16N4S/c17-9-13-8-14(21-11-13)10-18-6-3-7-20-12-19-15-4-1-2-5-16(15)20/h1-2,4-5,8,11-12,18H,3,6-7,10H2
InChIKeyONUDLKKNEVIYON-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.15
Rot. Bonds6

About 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile

5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79538680) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
PubChem CID79538680
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCCn2cnc3ccccc32)c1
InChIInChI=1S/C16H16N4S/c17-9-13-8-14(21-11-13)10-18-6-3-7-20-12-19-15-4-1-2-5-16(15)20/h1-2,4-5,8,11-12,18H,3,6-7,10H2
InChIKeyONUDLKKNEVIYON-UHFFFAOYSA-N
XLogP3.15
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzimidazol-1-yl)-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
CID 55109662
3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 115379810
3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 104878480
3-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine
CID 28781418
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
3-(benzimidazol-1-yl)-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62756291
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 60721061
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
CID 86890516
(2R)-N-[3-(benzimidazol-1-yl)propyl]-2-(4-cyanophenoxy)propanamide
CID 40718916
4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 110176675
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile (CID 79538680) is 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCCn2cnc3ccccc32)c1.
What is the InChIKey of 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is ONUDLKKNEVIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-9-13-8-14(21-11-13)10-18-6-3-7-20-12-19-15-4-1-2-5-16(15)20/h1-2,4-5,8,11-12,18H,3,6-7,10H2.
What are the key properties of 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 296.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79538680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).