1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione

C34H44N2O5S — CID 15291020

IUPAC1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCCC(=O)c3ccc(CCCCc4ccc(C)cc4)s3)CC2)c(OC)c1OC
InChIInChI=1S/C34H44N2O5S/c1-25-12-14-26(15-13-25)8-5-6-9-28-17-19-31(42-28)29(37)10-7-11-32(38)36-22-20-35(21-23-36)24-27-16-18-30(39-2)34(41-4)33(27)40-3/h12-19H,5-11,20-24H2,1-4H3
InChIKeyIQMBYVVFVLPUCV-UHFFFAOYSA-N
MW592.80 g/mol
LogP6.35
Rot. Bonds15

About 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione

1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione (PubChem CID 15291020) has the molecular formula C34H44N2O5S and a molecular weight of 592.80 g/mol. Its IUPAC name is 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione
PubChem CID15291020
Molecular FormulaC34H44N2O5S
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC Name1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCCC(=O)c3ccc(CCCCc4ccc(C)cc4)s3)CC2)c(OC)c1OC
InChIInChI=1S/C34H44N2O5S/c1-25-12-14-26(15-13-25)8-5-6-9-28-17-19-31(42-28)29(37)10-7-11-32(38)36-22-20-35(21-23-36)24-27-16-18-30(39-2)34(41-4)33(27)40-3/h12-19H,5-11,20-24H2,1-4H3
InChIKeyIQMBYVVFVLPUCV-UHFFFAOYSA-N
XLogP6.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione (CID 15291020) is 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione is COc1ccc(CN2CCN(C(=O)CCCC(=O)c3ccc(CCCCc4ccc(C)cc4)s3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione?
The InChIKey is IQMBYVVFVLPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5S/c1-25-12-14-26(15-13-25)8-5-6-9-28-17-19-31(42-28)29(37)10-7-11-32(38)36-22-20-35(21-23-36)24-27-16-18-30(39-2)34(41-4)33(27)40-3/h12-19H,5-11,20-24H2,1-4H3.
What are the key properties of 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione?
1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione has a molecular weight of 592.80 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-methylphenyl)butyl]thiophen-2-yl]-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 15291020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).