(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C21H26N2O3S — CID 43027221

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3
InChIKeyYKYIHDPWUXTDKJ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.95
Rot. Bonds5

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 43027221) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
PubChem CID43027221
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3
InChIKeyYKYIHDPWUXTDKJ-UHFFFAOYSA-N
XLogP3.95
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7702564
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7702554
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16580446
(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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 43027221) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is CC(OC(=O)C1(Cc2nc3ccccc3s2)CCCC1)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is YKYIHDPWUXTDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(19(24)23-12-6-7-13-23)26-20(25)21(10-4-5-11-21)14-18-22-16-8-2-3-9-17(16)27-18/h2-3,8-9,15H,4-7,10-14H2,1H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 43027221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).