1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

C17H27N3OS — CID 110868327

IUPAC1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN1CCC(N2CCN(C(=O)CCc3cccs3)CC2)CC1
InChIInChI=1S/C17H27N3OS/c1-18-8-6-15(7-9-18)19-10-12-20(13-11-19)17(21)5-4-16-3-2-14-22-16/h2-3,14-15H,4-13H2,1H3
InChIKeyIPUFJCPBAOREHF-UHFFFAOYSA-N
MW321.49 g/mol
LogP1.92
Rot. Bonds4

About 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110868327) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110868327
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN1CCC(N2CCN(C(=O)CCc3cccs3)CC2)CC1
InChIInChI=1S/C17H27N3OS/c1-18-8-6-15(7-9-18)19-10-12-20(13-11-19)17(21)5-4-16-3-2-14-22-16/h2-3,14-15H,4-13H2,1H3
InChIKeyIPUFJCPBAOREHF-UHFFFAOYSA-N
XLogP1.92
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-(4-pyrrol-1-ylpiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110721301
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710696
1-cyclopropyl-4-(3-thiophen-2-ylpropanoyl)piperazin-2-one
CID 110720782
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
N,1-dimethyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-6-carboxamide
CID 110107458
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78790937
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110658208

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110868327) is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is CN1CCC(N2CCN(C(=O)CCc3cccs3)CC2)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is IPUFJCPBAOREHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-18-8-6-15(7-9-18)19-10-12-20(13-11-19)17(21)5-4-16-3-2-14-22-16/h2-3,14-15H,4-13H2,1H3.
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 321.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110868327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).