2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C12H17ClN2OS — CID 155953274

IUPAC2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(Cc3scnc3Cl)CC2C1
InChIInChI=1S/C12H17ClN2OS/c13-12-11(17-7-14-12)6-15-4-8-1-2-10(16)3-9(8)5-15/h7-10,16H,1-6H2
InChIKeyCHIJNVSSBISJGR-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.39
Rot. Bonds2

About 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 155953274) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID155953274
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESOC1CCC2CN(Cc3scnc3Cl)CC2C1
InChIInChI=1S/C12H17ClN2OS/c13-12-11(17-7-14-12)6-15-4-8-1-2-10(16)3-9(8)5-15/h7-10,16H,1-6H2
InChIKeyCHIJNVSSBISJGR-UHFFFAOYSA-N
XLogP2.39
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987265
2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131000722
(3aS,6aR)-2-(1H-imidazol-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126527
cis-(1R,3S)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]cyclopentan-1-ol
CID 131209084
2-but-3-enyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130941371
(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 139014297
(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809540
5-[[(3aR,4R,6aS)-4-[(2-methyl-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-4-methyl-1,3-thiazole
CID 175656775
2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068978
4-cyclopropyl-5-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazole
CID 120840116
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 130511552

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 155953274) is 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is OC1CCC2CN(Cc3scnc3Cl)CC2C1.
What is the InChIKey of 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is CHIJNVSSBISJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c13-12-11(17-7-14-12)6-15-4-8-1-2-10(16)3-9(8)5-15/h7-10,16H,1-6H2.
What are the key properties of 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 272.80 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-thiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 155953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).