2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one

C13H20N2OS — CID 3061877

IUPAC2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
SMILESCC(CN1CCN(C)CC1)C(=O)c1cccs1
InChIInChI=1S/C13H20N2OS/c1-11(13(16)12-4-3-9-17-12)10-15-7-5-14(2)6-8-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLNJHGTHEBLREEP-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.81
Rot. Bonds4

About 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one

2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one (PubChem CID 3061877) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
PubChem CID3061877
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
SMILESCC(CN1CCN(C)CC1)C(=O)c1cccs1
InChIInChI=1S/C13H20N2OS/c1-11(13(16)12-4-3-9-17-12)10-15-7-5-14(2)6-8-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyLNJHGTHEBLREEP-UHFFFAOYSA-N
XLogP1.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one (CID 3061877) is 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one is CC(CN1CCN(C)CC1)C(=O)c1cccs1.
What is the InChIKey of 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is LNJHGTHEBLREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11(13(16)12-4-3-9-17-12)10-15-7-5-14(2)6-8-15/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one?
2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 3061877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).