[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate

C22H26N2O4S — CID 4877943

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate
SMILESCC1CC(C)CN(C(=O)c2ccccc2C(=O)OCC(=O)NCc2cccs2)C1
InChIInChI=1S/C22H26N2O4S/c1-15-10-16(2)13-24(12-15)21(26)18-7-3-4-8-19(18)22(27)28-14-20(25)23-11-17-6-5-9-29-17/h3-9,15-16H,10-14H2,1-2H3,(H,23,25)
InChIKeyKXERRLGOKPWFTC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.34
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate (PubChem CID 4877943) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate
PubChem CID4877943
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate
SMILESCC1CC(C)CN(C(=O)c2ccccc2C(=O)OCC(=O)NCc2cccs2)C1
InChIInChI=1S/C22H26N2O4S/c1-15-10-16(2)13-24(12-15)21(26)18-7-3-4-8-19(18)22(27)28-14-20(25)23-11-17-6-5-9-29-17/h3-9,15-16H,10-14H2,1-2H3,(H,23,25)
InChIKeyKXERRLGOKPWFTC-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate (CID 4877943) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate is CC1CC(C)CN(C(=O)c2ccccc2C(=O)OCC(=O)NCc2cccs2)C1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate?
The InChIKey is KXERRLGOKPWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-10-16(2)13-24(12-15)21(26)18-7-3-4-8-19(18)22(27)28-14-20(25)23-11-17-6-5-9-29-17/h3-9,15-16H,10-14H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate has a molecular weight of 414.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,5-dimethylpiperidine-1-carbonyl)benzoate is sourced from PubChem (CID 4877943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).