3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

C15H22ClN3OS — CID 120995039

IUPAC3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1cc(Cl)cs1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H22ClN3OS/c16-12-9-14(21-11-12)1-2-15(20)19-6-3-13(10-19)18-7-4-17-5-8-18/h9,11,13,17H,1-8,10H2
InChIKeyBEQNRMFXJXYQQI-UHFFFAOYSA-N
MW327.88 g/mol
LogP1.84
Rot. Bonds4

About 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one

3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 120995039) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
PubChem CID120995039
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1cc(Cl)cs1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H22ClN3OS/c16-12-9-14(21-11-12)1-2-15(20)19-6-3-13(10-19)18-7-4-17-5-8-18/h9,11,13,17H,1-8,10H2
InChIKeyBEQNRMFXJXYQQI-UHFFFAOYSA-N
XLogP1.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one (CID 120995039) is 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is O=C(CCc1cc(Cl)cs1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is BEQNRMFXJXYQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c16-12-9-14(21-11-12)1-2-15(20)19-6-3-13(10-19)18-7-4-17-5-8-18/h9,11,13,17H,1-8,10H2.
What are the key properties of 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one?
3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 327.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorothiophen-2-yl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 120995039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).