2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole

C17H23NOS — CID 70466248

IUPAC2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole
SMILESCC(C)C1CCC(Oc2nc3ccccc3s2)CC1C
InChIInChI=1S/C17H23NOS/c1-11(2)14-9-8-13(10-12(14)3)19-17-18-15-6-4-5-7-16(15)20-17/h4-7,11-14H,8-10H2,1-3H3
InChIKeyLQXBJOPERVABMM-UHFFFAOYSA-N
MW289.44 g/mol
LogP5.14
Rot. Bonds3

About 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole

2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole (PubChem CID 70466248) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole
PubChem CID70466248
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole
SMILESCC(C)C1CCC(Oc2nc3ccccc3s2)CC1C
InChIInChI=1S/C17H23NOS/c1-11(2)14-9-8-13(10-12(14)3)19-17-18-15-6-4-5-7-16(15)20-17/h4-7,11-14H,8-10H2,1-3H3
InChIKeyLQXBJOPERVABMM-UHFFFAOYSA-N
XLogP5.14
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylcyclohexyl)oxy-1,3-benzothiazol-6-amine
CID 64745304
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
2-[(3S,4S)-3-ethoxypiperidin-4-yl]oxy-1,3-benzothiazole
CID 156527432
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
(3S)-3-(1,3-benzothiazol-2-yloxy)piperidin-2-one
CID 164630025
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-benzothiophene
CID 15832960
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 11878022
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107186155
(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 70235959
2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]quinoline
CID 122214686

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole?
The IUPAC name of 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole (CID 70466248) is 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole.
What is the SMILES notation for 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole?
The canonical SMILES for 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole is CC(C)C1CCC(Oc2nc3ccccc3s2)CC1C.
What is the InChIKey of 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole?
The InChIKey is LQXBJOPERVABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-11(2)14-9-8-13(10-12(14)3)19-17-18-15-6-4-5-7-16(15)20-17/h4-7,11-14H,8-10H2,1-3H3.
What are the key properties of 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole?
2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole has a molecular weight of 289.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole is sourced from PubChem (CID 70466248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).