2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one

C16H23NOS — CID 58048418

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCCCC2
InChIInChI=1S/C16H23NOS/c18-15-16(6-2-1-3-7-16)19-14(17-15)10-13-9-11-4-5-12(13)8-11/h11-13H,1-10H2/t11-,12+,13-/m1/s1
InChIKeyREDLBBYTVWCHEO-FRRDWIJNSA-N
MW277.43 g/mol
LogP4.19
Rot. Bonds2

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one (PubChem CID 58048418) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
PubChem CID58048418
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCCCC2
InChIInChI=1S/C16H23NOS/c18-15-16(6-2-1-3-7-16)19-14(17-15)10-13-9-11-4-5-12(13)8-11/h11-13H,1-10H2/t11-,12+,13-/m1/s1
InChIKeyREDLBBYTVWCHEO-FRRDWIJNSA-N
XLogP4.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-cyclohexyl-1,3-thiazol-4-one
CID 58048164
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-5-[2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-4-one
CID 58048004
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
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-(trifluoromethyl)-1,3-thiazol-4-one
CID 58048021
methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
1-[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352919
3-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzamide
CID 58048309
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-5-[(3S)-oxolan-3-yl]-1,3-thiazol-4-one
CID 58048320
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-[difluoro-[2-(trifluoromethyl)-4-pyridinyl]methyl]-5-methyl-1,3-thiazol-4-one
CID 58048178
2-(2-bicyclo[2.2.1]heptanyl)-1-(1-methylcyclopentyl)ethanone
CID 115784897

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one (CID 58048418) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one is O=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCCCC2.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The InChIKey is REDLBBYTVWCHEO-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H23NOS/c18-15-16(6-2-1-3-7-16)19-14(17-15)10-13-9-11-4-5-12(13)8-11/h11-13H,1-10H2/t11-,12+,13-/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-1-thia-3-azaspiro[4.5]dec-2-en-4-one has a molecular weight of 277.43 g/mol, XLogP of 4.19, 2 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]-1-thia-3-azaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 58048418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).