4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile

C16H24N2OS — CID 104772097

IUPAC4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCc1csc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)n1
InChIInChI=1S/C16H24N2OS/c1-11-9-20-14(18-11)13(19)16(10-17)7-5-12(6-8-16)15(2,3)4/h9,12-13,19H,5-8H2,1-4H3
InChIKeyKQQVJCGCKITEHN-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.23
Rot. Bonds2

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

4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 104772097) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID104772097
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCc1csc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)n1
InChIInChI=1S/C16H24N2OS/c1-11-9-20-14(18-11)13(19)16(10-17)7-5-12(6-8-16)15(2,3)4/h9,12-13,19H,5-8H2,1-4H3
InChIKeyKQQVJCGCKITEHN-UHFFFAOYSA-N
XLogP4.23
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile (CID 104772097) is 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile is Cc1csc(C(O)C2(C#N)CCC(C(C)(C)C)CC2)n1.
What is the InChIKey of 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is KQQVJCGCKITEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-11-9-20-14(18-11)13(19)16(10-17)7-5-12(6-8-16)15(2,3)4/h9,12-13,19H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 292.45 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 104772097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).