4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide

C18H28N4O3S — CID 19372887

IUPAC4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(CCCC(=O)c2ccc(CNC(C)=O)s2)CC1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(25)22-11-9-21(10-12-22)8-4-5-16(24)17-7-6-15(26-17)13-20-14(2)23/h6-7H,3-5,8-13H2,1-2H3,(H,19,25)(H,20,23)
InChIKeyJRDBEOKQBSUFHR-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.69
Rot. Bonds8

About 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide

4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 19372887) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide
PubChem CID19372887
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(CCCC(=O)c2ccc(CNC(C)=O)s2)CC1
InChIInChI=1S/C18H28N4O3S/c1-3-19-18(25)22-11-9-21(10-12-22)8-4-5-16(24)17-7-6-15(26-17)13-20-14(2)23/h6-7H,3-5,8-13H2,1-2H3,(H,19,25)(H,20,23)
InChIKeyJRDBEOKQBSUFHR-UHFFFAOYSA-N
XLogP1.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide (CID 19372887) is 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(CCCC(=O)c2ccc(CNC(C)=O)s2)CC1.
What is the InChIKey of 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is JRDBEOKQBSUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-3-19-18(25)22-11-9-21(10-12-22)8-4-5-16(24)17-7-6-15(26-17)13-20-14(2)23/h6-7H,3-5,8-13H2,1-2H3,(H,19,25)(H,20,23).
What are the key properties of 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide?
4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(acetamidomethyl)thiophen-2-yl]-4-oxobutyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 19372887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).