[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C21H30N2O4S — CID 55556918

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)c2cccs2)C1)NC1CCCCCCC1
InChIInChI=1S/C21H30N2O4S/c24-19(22-17-9-4-2-1-3-5-10-17)15-27-21(26)16-8-6-12-23(14-16)20(25)18-11-7-13-28-18/h7,11,13,16-17H,1-6,8-10,12,14-15H2,(H,22,24)
InChIKeyJDNUXJJWGDJDHI-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.37
Rot. Bonds5

About [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 55556918) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID55556918
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C(=O)c2cccs2)C1)NC1CCCCCCC1
InChIInChI=1S/C21H30N2O4S/c24-19(22-17-9-4-2-1-3-5-10-17)15-27-21(26)16-8-6-12-23(14-16)20(25)18-11-7-13-28-18/h7,11,13,16-17H,1-6,8-10,12,14-15H2,(H,22,24)
InChIKeyJDNUXJJWGDJDHI-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555855
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555957
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
2-(methylamino)-N-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]acetamide
CID 95401258
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426204
[3-(cyclopentylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 83999954
N-cyclododecyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511039
[3-(cyclopentylmethylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 83997879
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55555852
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 55556918) is [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(C(=O)c2cccs2)C1)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is JDNUXJJWGDJDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c24-19(22-17-9-4-2-1-3-5-10-17)15-27-21(26)16-8-6-12-23(14-16)20(25)18-11-7-13-28-18/h7,11,13,16-17H,1-6,8-10,12,14-15H2,(H,22,24).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 55556918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).