(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C22H20N2O2S — CID 4783147

IUPAC(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N2O2S/c23-13-15-9-11-16(12-10-15)14-26-22(25)18-6-2-1-5-17(18)21-24-19-7-3-4-8-20(19)27-21/h3-4,7-12,17-18H,1-2,5-6,14H2
InChIKeyLFBSULNROOVKIS-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.19
Rot. Bonds4

About (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 4783147) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID4783147
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CCCCC2c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N2O2S/c23-13-15-9-11-16(12-10-15)14-26-22(25)18-6-2-1-5-17(18)21-24-19-7-3-4-8-20(19)27-21/h3-4,7-12,17-18H,1-2,5-6,14H2
InChIKeyLFBSULNROOVKIS-UHFFFAOYSA-N
XLogP5.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-cyanophenyl)methyl 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

cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
[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
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16611743
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 25487908
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191484

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 4783147) is (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is N#Cc1ccc(COC(=O)C2CCCCC2c2nc3ccccc3s2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is LFBSULNROOVKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c23-13-15-9-11-16(12-10-15)14-26-22(25)18-6-2-1-5-17(18)21-24-19-7-3-4-8-20(19)27-21/h3-4,7-12,17-18H,1-2,5-6,14H2.
What are the key properties of (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 4783147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).