[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C21H24N2O4S — CID 7491891

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)C1
InChIInChI=1S/C21H24N2O4S/c1-14-9-15(2)12-23(11-14)19(24)13-27-21(26)16-5-3-6-17(10-16)22-20(25)18-7-4-8-28-18/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyAWYNSZOYDHAGDX-HUUCEWRRSA-N
MW400.50 g/mol
LogP3.66
Rot. Bonds5

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7491891) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7491891
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)C1
InChIInChI=1S/C21H24N2O4S/c1-14-9-15(2)12-23(11-14)19(24)13-27-21(26)16-5-3-6-17(10-16)22-20(25)18-7-4-8-28-18/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyAWYNSZOYDHAGDX-HUUCEWRRSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491883
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 33065558
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18130717
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 7491891) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is AWYNSZOYDHAGDX-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-9-15(2)12-23(11-14)19(24)13-27-21(26)16-5-3-6-17(10-16)22-20(25)18-7-4-8-28-18/h3-8,10,14-15H,9,11-13H2,1-2H3,(H,22,25)/t14-,15-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 400.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7491891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).