1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione

C21H26N2O3S — CID 110310567

IUPAC1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
SMILESCOc1cccc(C2CN(C(=O)CCCC(=O)c3cccs3)CCN2C)c1
InChIInChI=1S/C21H26N2O3S/c1-22-11-12-23(15-18(22)16-6-3-7-17(14-16)26-2)21(25)10-4-8-19(24)20-9-5-13-27-20/h3,5-7,9,13-14,18H,4,8,10-12,15H2,1-2H3
InChIKeyVCRYXTUBYDLSAA-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.62
Rot. Bonds7

About 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione

1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione (PubChem CID 110310567) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
PubChem CID110310567
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione
SMILESCOc1cccc(C2CN(C(=O)CCCC(=O)c3cccs3)CCN2C)c1
InChIInChI=1S/C21H26N2O3S/c1-22-11-12-23(15-18(22)16-6-3-7-17(14-16)26-2)21(25)10-4-8-19(24)20-9-5-13-27-20/h3,5-7,9,13-14,18H,4,8,10-12,15H2,1-2H3
InChIKeyVCRYXTUBYDLSAA-UHFFFAOYSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110310564
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]butan-1-one
CID 110293250
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310547
(2,6-dimethoxyphenyl)-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 110293276
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 110354832
3-cyclopropyl-1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110310562
2-cyclopropyl-1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]propan-1-one
CID 110632008
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313915
N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 42932762
[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110631994
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
3-(3-methoxyphenyl)-N,4-dimethylpiperazine-1-sulfonamide
CID 110632012

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione?
The IUPAC name of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione (CID 110310567) is 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione is COc1cccc(C2CN(C(=O)CCCC(=O)c3cccs3)CCN2C)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione?
The InChIKey is VCRYXTUBYDLSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-22-11-12-23(15-18(22)16-6-3-7-17(14-16)26-2)21(25)10-4-8-19(24)20-9-5-13-27-20/h3,5-7,9,13-14,18H,4,8,10-12,15H2,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione?
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione has a molecular weight of 386.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-5-thiophen-2-ylpentane-1,5-dione is sourced from PubChem (CID 110310567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).