2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one

C17H25NOS — CID 58048164

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C1CCCCC1
InChIInChI=1S/C17H25NOS/c19-17-16(12-4-2-1-3-5-12)20-15(18-17)10-14-9-11-6-7-13(14)8-11/h11-14,16H,1-10H2/t11-,13+,14-,16?/m1/s1
InChIKeyKMCXUYNHXCJMTR-GVCFFYALSA-N
MW291.46 g/mol
LogP4.43
Rot. Bonds3

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one (PubChem CID 58048164) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
PubChem CID58048164
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C1CCCCC1
InChIInChI=1S/C17H25NOS/c19-17-16(12-4-2-1-3-5-12)20-15(18-17)10-14-9-11-6-7-13(14)8-11/h11-14,16H,1-10H2/t11-,13+,14-,16?/m1/s1
InChIKeyKMCXUYNHXCJMTR-GVCFFYALSA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one with MolForge

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Related Compounds

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
CID 58048320
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
CID 58048021
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
CID 58048418
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-ethyl-5-methyl-1,3-thiazol-4-one
CID 58048064
(5R)-2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one
CID 58048203
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
3-(2-bicyclo[2.2.1]heptanylmethyl)cyclohept-2-en-1-one
CID 107382914
1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352919
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole
CID 63383389
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
CID 58048327
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
6-(2-cyclohexylethyl)bicyclo[3.2.1]octane
CID 171097692

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one (CID 58048164) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one is O=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC1C1CCCCC1.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one?
The InChIKey is KMCXUYNHXCJMTR-GVCFFYALSA-N. The full InChI is InChI=1S/C17H25NOS/c19-17-16(12-4-2-1-3-5-12)20-15(18-17)10-14-9-11-6-7-13(14)8-11/h11-14,16H,1-10H2/t11-,13+,14-,16?/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one has a molecular weight of 291.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one is sourced from PubChem (CID 58048164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).