2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile

C17H17N5S — CID 110169224

IUPAC2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile
SMILESCc1c(-c2ccncc2)sc(NCCCn2ccnc2)c1C#N
InChIInChI=1S/C17H17N5S/c1-13-15(11-18)17(21-5-2-9-22-10-8-20-12-22)23-16(13)14-3-6-19-7-4-14/h3-4,6-8,10,12,21H,2,5,9H2,1H3
InChIKeyJLVXXFSDNONKCA-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile

2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile (PubChem CID 110169224) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile
PubChem CID110169224
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC Name2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile
SMILESCc1c(-c2ccncc2)sc(NCCCn2ccnc2)c1C#N
InChIInChI=1S/C17H17N5S/c1-13-15(11-18)17(21-5-2-9-22-10-8-20-12-22)23-16(13)14-3-6-19-7-4-14/h3-4,6-8,10,12,21H,2,5,9H2,1H3
InChIKeyJLVXXFSDNONKCA-UHFFFAOYSA-N
XLogP3.69
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
CID 103426816
6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
N-(3-imidazol-1-ylpropyl)thiophen-2-amine
CID 91018147
5-bromo-N-(3-imidazol-1-ylpropyl)-1,3,4-thiadiazol-2-amine
CID 64623662
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
N-(3-imidazol-1-ylpropyl)-6-methylpyridazin-3-amine
CID 61313104
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378188
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile (CID 110169224) is 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile is Cc1c(-c2ccncc2)sc(NCCCn2ccnc2)c1C#N.
What is the InChIKey of 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile?
The InChIKey is JLVXXFSDNONKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c1-13-15(11-18)17(21-5-2-9-22-10-8-20-12-22)23-16(13)14-3-6-19-7-4-14/h3-4,6-8,10,12,21H,2,5,9H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile?
2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile has a molecular weight of 323.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylamino)-4-methyl-5-pyridin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 110169224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).