cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C25H23NO2S — CID 7872433

IUPACcis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1cccc2ccccc12)[C@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H23NO2S/c27-25(28-16-18-10-7-9-17-8-1-2-11-19(17)18)21-13-4-3-12-20(21)24-26-22-14-5-6-15-23(22)29-24/h1-2,5-11,14-15,20-21H,3-4,12-13,16H2/t20-,21+/m1/s1
InChIKeyIGIPQSYPBXUYMC-RTWAWAEBSA-N
MW401.53 g/mol
LogP6.47
Rot. Bonds4

About cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 7872433) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID7872433
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Namecis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1cccc2ccccc12)[C@H]1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C25H23NO2S/c27-25(28-16-18-10-7-9-17-8-1-2-11-19(17)18)21-13-4-3-12-20(21)24-26-22-14-5-6-15-23(22)29-24/h1-2,5-11,14-15,20-21H,3-4,12-13,16H2/t20-,21+/m1/s1
InChIKeyIGIPQSYPBXUYMC-RTWAWAEBSA-N
XLogP6.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16577186
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560627
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16611743
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040

Frequently Asked Questions

What is the IUPAC name of cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 7872433) is cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is O=C(OCc1cccc2ccccc12)[C@H]1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is IGIPQSYPBXUYMC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H23NO2S/c27-25(28-16-18-10-7-9-17-8-1-2-11-19(17)18)21-13-4-3-12-20(21)24-26-22-14-5-6-15-23(22)29-24/h1-2,5-11,14-15,20-21H,3-4,12-13,16H2/t20-,21+/m1/s1.
What are the key properties of cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).