4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile

C17H19N3OS — CID 42795339

IUPAC4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncc(CO)n2C2CCCC2)cc1
InChIInChI=1S/C17H19N3OS/c18-9-13-5-7-14(8-6-13)12-22-17-19-10-16(11-21)20(17)15-3-1-2-4-15/h5-8,10,15,21H,1-4,11-12H2
InChIKeyYXLZWIIDMDCBKP-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.65
Rot. Bonds5

About 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile

4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 42795339) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID42795339
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncc(CO)n2C2CCCC2)cc1
InChIInChI=1S/C17H19N3OS/c18-9-13-5-7-14(8-6-13)12-22-17-19-10-16(11-21)20(17)15-3-1-2-4-15/h5-8,10,15,21H,1-4,11-12H2
InChIKeyYXLZWIIDMDCBKP-UHFFFAOYSA-N
XLogP3.65
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile (CID 42795339) is 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ncc(CO)n2C2CCCC2)cc1.
What is the InChIKey of 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is YXLZWIIDMDCBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c18-9-13-5-7-14(8-6-13)12-22-17-19-10-16(11-21)20(17)15-3-1-2-4-15/h5-8,10,15,21H,1-4,11-12H2.
What are the key properties of 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 313.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42795339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).