2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine

C25H27N5OS — CID 145462326

IUPAC2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCCc1cccnc1
InChIInChI=1S/C25H27N5OS/c1-30(2)25(27)29-24(21(16-31)10-3-6-18-8-5-11-28-15-18)23-13-22(17-32-23)20-9-4-7-19(12-20)14-26/h4-5,7-9,11-13,15-17,21,24H,3,6,10H2,1-2H3,(H2,27,29)
InChIKeyUBMXOTWCXZOTGE-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.44
Rot. Bonds9

About 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine

2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine (PubChem CID 145462326) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine
PubChem CID145462326
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/C(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCCc1cccnc1
InChIInChI=1S/C25H27N5OS/c1-30(2)25(27)29-24(21(16-31)10-3-6-18-8-5-11-28-15-18)23-13-22(17-32-23)20-9-4-7-19(12-20)14-26/h4-5,7-9,11-13,15-17,21,24H,3,6,10H2,1-2H3,(H2,27,29)
InChIKeyUBMXOTWCXZOTGE-UHFFFAOYSA-N
XLogP4.44
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
CID 145461567
3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile
CID 145461164
acetonitrile;N-methyl-N-(N'-methylcarbamimidoyl)-2-(4-phenylthiophen-2-yl)-4-(pyridin-3-ylamino)butanamide
CID 145460008
1-[amino(dimethylamino)methylidene]-3-(3-pyridin-3-ylpropyl)thiourea
CID 57123133
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 24776451
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide
CID 145461270
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
4-amino-2-(3-cyanophenyl)-N-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45275524
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine (CID 145462326) is 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine is CN(C)/C(N)=N/C(c1cc(-c2cccc(C#N)c2)cs1)C(C=O)CCCc1cccnc1.
What is the InChIKey of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine?
The InChIKey is UBMXOTWCXZOTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-30(2)25(27)29-24(21(16-31)10-3-6-18-8-5-11-28-15-18)23-13-22(17-32-23)20-9-4-7-19(12-20)14-26/h4-5,7-9,11-13,15-17,21,24H,3,6,10H2,1-2H3,(H2,27,29).
What are the key properties of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine?
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine has a molecular weight of 445.59 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine is sourced from PubChem (CID 145462326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).