1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C20H24N2O2S — CID 78788582

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1cccc(CN2CCN(C(=O)CCC(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H24N2O2S/c1-16-4-2-5-17(14-16)15-21-9-11-22(12-10-21)20(24)8-7-18(23)19-6-3-13-25-19/h2-6,13-14H,7-12,15H2,1H3
InChIKeyXDTXYZIMNITIJT-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 78788582) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID78788582
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1cccc(CN2CCN(C(=O)CCC(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H24N2O2S/c1-16-4-2-5-17(14-16)15-21-9-11-22(12-10-21)20(24)8-7-18(23)19-6-3-13-25-19/h2-6,13-14H,7-12,15H2,1H3
InChIKeyXDTXYZIMNITIJT-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8710296
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9163541
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
N-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55368437
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 78788582) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is Cc1cccc(CN2CCN(C(=O)CCC(=O)c3cccs3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is XDTXYZIMNITIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16-4-2-5-17(14-16)15-21-9-11-22(12-10-21)20(24)8-7-18(23)19-6-3-13-25-19/h2-6,13-14H,7-12,15H2,1H3.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 356.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 78788582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).