cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C17H18N2O2S — CID 11925583

IUPACcis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H18N2O2S/c1-11(10-18)21-17(20)13-7-3-2-6-12(13)16-19-14-8-4-5-9-15(14)22-16/h4-5,8-9,11-13H,2-3,6-7H2,1H3/t11-,12-,13+/m0/s1
InChIKeyFMYKMFHIGWOQNX-RWMBFGLXSA-N
MW314.41 g/mol
LogP4.03
Rot. Bonds3

About cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 11925583) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID11925583
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Namecis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESC[C@@H](C#N)OC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C17H18N2O2S/c1-11(10-18)21-17(20)13-7-3-2-6-12(13)16-19-14-8-4-5-9-15(14)22-16/h4-5,8-9,11-13H,2-3,6-7H2,1H3/t11-,12-,13+/m0/s1
InChIKeyFMYKMFHIGWOQNX-RWMBFGLXSA-N
XLogP4.03
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-[(1S)-1-cyanoethyl] (1R,2S)-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
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560627
cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560605
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
[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
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
[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

Frequently Asked Questions

What is the IUPAC name of cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 11925583) is cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is C[C@@H](C#N)OC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is FMYKMFHIGWOQNX-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11(10-18)21-17(20)13-7-3-2-6-12(13)16-19-14-8-4-5-9-15(14)22-16/h4-5,8-9,11-13H,2-3,6-7H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11925583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).