quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C24H22N2O2S — CID 16580446

IUPACquinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1cccc2cccnc12)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C24H22N2O2S/c27-23(28-16-18-8-5-7-17-9-6-14-25-22(17)18)24(12-3-4-13-24)15-21-26-19-10-1-2-11-20(19)29-21/h1-2,5-11,14H,3-4,12-13,15-16H2
InChIKeyUEBATIJXQZQYCF-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.69
Rot. Bonds5

About quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 16580446) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namequinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
PubChem CID16580446
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Namequinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1cccc2cccnc12)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C24H22N2O2S/c27-23(28-16-18-8-5-7-17-9-6-14-25-22(17)18)24(12-3-4-13-24)15-21-26-19-10-1-2-11-20(19)29-21/h1-2,5-11,14H,3-4,12-13,15-16H2
InChIKeyUEBATIJXQZQYCF-UHFFFAOYSA-N
XLogP5.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-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

1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 18280735
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16565359
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027221
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 135858524
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559062
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027218
1-(quinolin-8-ylmethyl)cycloheptane-1-carboxylic acid
CID 79423211
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
CID 60584037

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 16580446) is quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is O=C(OCc1cccc2cccnc12)C1(Cc2nc3ccccc3s2)CCCC1.
What is the InChIKey of quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is UEBATIJXQZQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-23(28-16-18-8-5-7-17-9-6-14-25-22(17)18)24(12-3-4-13-24)15-21-26-19-10-1-2-11-20(19)29-21/h1-2,5-11,14H,3-4,12-13,15-16H2.
What are the key properties of quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16580446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).