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

C18H27N3O2S — CID 91925887

IUPAC1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccsc3)CC2)C1=O
InChIInChI=1S/C18H27N3O2S/c1-14(2)3-6-20-7-4-16(18(20)23)19-8-10-21(11-9-19)17(22)15-5-12-24-13-15/h5,12-14,16H,3-4,6-11H2,1-2H3
InChIKeyMNXMQRSBWUOYGC-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.15
Rot. Bonds5

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

1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 91925887) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID91925887
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)CCN1CCC(N2CCN(C(=O)c3ccsc3)CC2)C1=O
InChIInChI=1S/C18H27N3O2S/c1-14(2)3-6-20-7-4-16(18(20)23)19-8-10-21(11-9-19)17(22)15-5-12-24-13-15/h5,12-14,16H,3-4,6-11H2,1-2H3
InChIKeyMNXMQRSBWUOYGC-UHFFFAOYSA-N
XLogP2.15
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 91925887) is 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one is CC(C)CCN1CCC(N2CCN(C(=O)c3ccsc3)CC2)C1=O.
What is the InChIKey of 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is MNXMQRSBWUOYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-14(2)3-6-20-7-4-16(18(20)23)19-8-10-21(11-9-19)17(22)15-5-12-24-13-15/h5,12-14,16H,3-4,6-11H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 349.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[4-(thiophene-3-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 91925887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).