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

C19H24N2OS — CID 78788636

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCc3cccs3)CC2)c1
InChIInChI=1S/C19H24N2OS/c1-16-4-2-5-17(14-16)15-20-9-11-21(12-10-20)19(22)8-7-18-6-3-13-23-18/h2-6,13-14H,7-12,15H2,1H3
InChIKeyNLFHVYHGZTZRJF-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.33
Rot. Bonds5

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

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 78788636) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID78788636
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1cccc(CN2CCN(C(=O)CCc3cccs3)CC2)c1
InChIInChI=1S/C19H24N2OS/c1-16-4-2-5-17(14-16)15-20-9-11-21(12-10-20)19(22)8-7-18-6-3-13-23-18/h2-6,13-14H,7-12,15H2,1H3
InChIKeyNLFHVYHGZTZRJF-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8710296
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
3-(3-methoxyphenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709205
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
3-(3-chlorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110422057
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 19560246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 78788636) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1cccc(CN2CCN(C(=O)CCc3cccs3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is NLFHVYHGZTZRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-16-4-2-5-17(14-16)15-20-9-11-21(12-10-20)19(22)8-7-18-6-3-13-23-18/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 328.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 78788636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).