[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C23H28N2O3S — CID 16565359

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C23H28N2O3S/c1-4-23(5-2,6-3)25-19(26)16-28-21(27)22(13-9-10-14-22)15-20-24-17-11-7-8-12-18(17)29-20/h1,7-8,11-12H,5-6,9-10,13-16H2,2-3H3,(H,25,26)
InChIKeyISMUZSYYAMULDN-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.25
Rot. Bonds8

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 16565359) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
PubChem CID16565359
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C23H28N2O3S/c1-4-23(5-2,6-3)25-19(26)16-28-21(27)22(13-9-10-14-22)15-20-24-17-11-7-8-12-18(17)29-20/h1,7-8,11-12H,5-6,9-10,13-16H2,2-3H3,(H,25,26)
InChIKeyISMUZSYYAMULDN-UHFFFAOYSA-N
XLogP4.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 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

[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027218
4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide
CID 18165907
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559062
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 18280735
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16580446
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559063
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027221
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 16565359) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is C#CC(CC)(CC)NC(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCC1.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
The InChIKey is ISMUZSYYAMULDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-4-23(5-2,6-3)25-19(26)16-28-21(27)22(13-9-10-14-22)15-20-24-17-11-7-8-12-18(17)29-20/h1,7-8,11-12H,5-6,9-10,13-16H2,2-3H3,(H,25,26).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 412.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16565359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).