(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C19H23N5O2S — CID 18230104

IUPAC(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCCn1nnnc1COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H23N5O2S/c1-2-11-24-17(21-22-23-24)12-26-19(25)14-8-4-3-7-13(14)18-20-15-9-5-6-10-16(15)27-18/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3
InChIKeyORVIOSIMLMCDBU-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.71
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 18230104) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID18230104
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESCCCn1nnnc1COC(=O)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H23N5O2S/c1-2-11-24-17(21-22-23-24)12-26-19(25)14-8-4-3-7-13(14)18-20-15-9-5-6-10-16(15)27-18/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3
InChIKeyORVIOSIMLMCDBU-UHFFFAOYSA-N
XLogP3.71
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16577186
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
[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
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
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]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
1-[[(1R,2R)-2-(1,3-benzothiazol-2-yl)cyclohexanecarbonyl]amino]-3-propan-2-ylthiourea
CID 32836849
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 18230104) is (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is CCCn1nnnc1COC(=O)C1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is ORVIOSIMLMCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-2-11-24-17(21-22-23-24)12-26-19(25)14-8-4-3-7-13(14)18-20-15-9-5-6-10-16(15)27-18/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18230104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).