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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Related Compounds

1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 104772095
4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile
CID 104772097
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136460
3-ethyl-1-(2-ethyl-1-hydroxybutyl)cyclopentane-1-carbonitrile
CID 79136524
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
3-ethyl-1-(3-hydroxybutan-2-yl)cyclopentane-1-carbonitrile
CID 130514272
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
3-ethyl-1-(1-hydroxypentyl)cyclopentane-1-carbonitrile
CID 79131475
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 79137460

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).