1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide

C20H31N3O4S — CID 78857290

IUPAC1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(CC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)CC1
InChIInChI=1S/C20H31N3O4S/c1-4-21-20(25)16-5-8-22(9-6-16)12-19(24)18-11-14(2)23(15(18)3)17-7-10-28(26,27)13-17/h11,16-17H,4-10,12-13H2,1-3H3,(H,21,25)
InChIKeyOGKDTPSKPUYFIL-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.50
Rot. Bonds6

About 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide

1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide (PubChem CID 78857290) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
PubChem CID78857290
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(CC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)CC1
InChIInChI=1S/C20H31N3O4S/c1-4-21-20(25)16-5-8-22(9-6-16)12-19(24)18-11-14(2)23(15(18)3)17-7-10-28(26,27)13-17/h11,16-17H,4-10,12-13H2,1-3H3,(H,21,25)
InChIKeyOGKDTPSKPUYFIL-UHFFFAOYSA-N
XLogP1.50
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide (CID 78857290) is 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide is CCNC(=O)C1CCN(CC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)CC1.
What is the InChIKey of 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is OGKDTPSKPUYFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-21-20(25)16-5-8-22(9-6-16)12-19(24)18-11-14(2)23(15(18)3)17-7-10-28(26,27)13-17/h11,16-17H,4-10,12-13H2,1-3H3,(H,21,25).
What are the key properties of 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide?
1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 78857290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).