3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

C18H26ClN3O2S — CID 91925899

IUPAC3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1=O
InChIInChI=1S/C18H26ClN3O2S/c1-13(2)5-7-21-8-6-14(17(21)23)20-9-11-22(12-10-20)18(24)15-3-4-16(19)25-15/h3-4,13-14H,5-12H2,1-2H3
InChIKeyQFRUXPJVFGJJSB-UHFFFAOYSA-N
MW383.95 g/mol
LogP2.81
Rot. Bonds5

About 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one

3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91925899) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91925899
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1=O
InChIInChI=1S/C18H26ClN3O2S/c1-13(2)5-7-21-8-6-14(17(21)23)20-9-11-22(12-10-20)18(24)15-3-4-16(19)25-15/h3-4,13-14H,5-12H2,1-2H3
InChIKeyQFRUXPJVFGJJSB-UHFFFAOYSA-N
XLogP2.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one (CID 91925899) is 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(C(=O)c3ccc(Cl)s3)CC2)C1=O.
What is the InChIKey of 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is QFRUXPJVFGJJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2S/c1-13(2)5-7-21-8-6-14(17(21)23)20-9-11-22(12-10-20)18(24)15-3-4-16(19)25-15/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one?
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 383.95 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91925899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).