4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile

C15H22N2S — CID 112645121

IUPAC4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2cncs2)CC1
InChIInChI=1S/C15H22N2S/c1-14(2,3)12-4-6-15(10-16,7-5-12)8-13-9-17-11-18-13/h9,11-12H,4-8H2,1-3H3
InChIKeyWEJPKTLZCBSAFX-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.43
Rot. Bonds2

About 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile

4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile (PubChem CID 112645121) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile
PubChem CID112645121
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2cncs2)CC1
InChIInChI=1S/C15H22N2S/c1-14(2,3)12-4-6-15(10-16,7-5-12)8-13-9-17-11-18-13/h9,11-12H,4-8H2,1-3H3
InChIKeyWEJPKTLZCBSAFX-UHFFFAOYSA-N
XLogP4.43
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(1,3-thiazol-5-ylmethyl)cyclopentane-1-carbonitrile
CID 112645123
[4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexyl]methanamine
CID 112644052
1-[(5-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65400226
N-[[4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 115979418
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
2-(1,3-thiazol-5-ylmethyl)thiolane-2-carbonitrile
CID 112645135
1-(4-tert-butylcyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642355
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402458
4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402654
4-tert-butyl-2-(1,3-thiazol-5-ylmethyl)cyclohexan-1-ol
CID 112643810
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425025
1-(1,3-thiazol-5-ylmethyl)-2,3-dihydroindene-1-carbonitrile
CID 112645128

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile (CID 112645121) is 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(Cc2cncs2)CC1.
What is the InChIKey of 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile?
The InChIKey is WEJPKTLZCBSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-14(2,3)12-4-6-15(10-16,7-5-12)8-13-9-17-11-18-13/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile?
4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile has a molecular weight of 262.42 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(1,3-thiazol-5-ylmethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 112645121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).