[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

C23H30N2O3S — CID 16565891

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCC1CCCCN1C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C23H30N2O3S/c1-17-9-5-8-14-25(17)21(26)16-28-22(27)23(12-6-2-7-13-23)15-20-24-18-10-3-4-11-19(18)29-20/h3-4,10-11,17H,2,5-9,12-16H2,1H3
InChIKeyUKWAUDIJQVHPFO-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.73
Rot. Bonds5

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 16565891) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID16565891
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCC1CCCCN1C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C23H30N2O3S/c1-17-9-5-8-14-25(17)21(26)16-28-22(27)23(12-6-2-7-13-23)15-20-24-18-10-3-4-11-19(18)29-20/h3-4,10-11,17H,2,5-9,12-16H2,1H3
InChIKeyUKWAUDIJQVHPFO-UHFFFAOYSA-N
XLogP4.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027224
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027221
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565895
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16565359
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 18280735
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559063
quinolin-8-ylmethyl 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16580446
[2-(2-nitroanilino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 43027218
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16559062
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate (CID 16565891) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is CC1CCCCN1C(=O)COC(=O)C1(Cc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is UKWAUDIJQVHPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17-9-5-8-14-25(17)21(26)16-28-22(27)23(12-6-2-7-13-23)15-20-24-18-10-3-4-11-19(18)29-20/h3-4,10-11,17H,2,5-9,12-16H2,1H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).