3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile

C13H18N2OS — CID 104772068

IUPAC3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2nc(C)cs2)C1
InChIInChI=1S/C13H18N2OS/c1-3-10-4-5-13(6-10,8-14)11(16)12-15-9(2)7-17-12/h7,10-11,16H,3-6H2,1-2H3
InChIKeyZGEXHVAAIAYCAD-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.20
Rot. Bonds3

About 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile

3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile (PubChem CID 104772068) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
PubChem CID104772068
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2nc(C)cs2)C1
InChIInChI=1S/C13H18N2OS/c1-3-10-4-5-13(6-10,8-14)11(16)12-15-9(2)7-17-12/h7,10-11,16H,3-6H2,1-2H3
InChIKeyZGEXHVAAIAYCAD-UHFFFAOYSA-N
XLogP3.20
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile (CID 104772068) is 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2nc(C)cs2)C1.
What is the InChIKey of 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile?
The InChIKey is ZGEXHVAAIAYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-10-4-5-13(6-10,8-14)11(16)12-15-9(2)7-17-12/h7,10-11,16H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile?
3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 250.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 104772068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).