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

C14H20N2OS — CID 113472550

IUPAC1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3
InChIKeyGMUACNPUPUWUQE-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.60
Rot. Bonds2

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

1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 113472550) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID113472550
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3
InChIKeyGMUACNPUPUWUQE-UHFFFAOYSA-N
XLogP3.60
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2-methyl-1,3-thiazol-4-yl)heptan-1-ol
CID 157715163
(1S)-1-(2-methyl-1,3-thiazol-4-yl)heptan-1-ol;hydrochloride
CID 157811566
(R)-[(1R,2E,3R)-2-hydrazinylidene-1,3-dimethylcyclohexyl]-(1,3-thiazol-4-yl)methanol
CID 176920739
1-(4-Methylcyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 64776642
1-(4-Ethylcyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 64776643
1-[2-(4,4-Dimethylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65391060
1-[2-(4-Ethylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65391126
1-[2-(4-Propylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65401573
1-[2-(4-Propan-2-ylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65401770
1-[2-(4-Tert-butylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65412796
1-[2-(3-Ethylcyclohexyl)-1,3-thiazol-4-yl]ethanol
CID 65412995
1-(4,4-Dimethylcyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanol
CID 65856807

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 113472550) is 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is Cc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1.
What is the InChIKey of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is GMUACNPUPUWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3.
What are the key properties of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 264.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 113472550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).