bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate

C43H52N4O4S2 — CID 130454033

IUPACbis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)C(C)(C)C(=O)OCN3CCN(c4ccccc4Sc4ccc(C)cc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C43H52N4O4S2/c1-31-15-17-37(33(3)27-31)52-39-13-9-7-11-35(39)46-23-19-44(20-24-46)29-50-41(48)43(5,6)42(49)51-30-45-21-25-47(26-22-45)36-12-8-10-14-40(36)53-38-18-16-32(2)28-34(38)4/h7-18,27-28H,19-26,29-30H2,1-6H3
InChIKeyFFNQWRQIESYTJR-UHFFFAOYSA-N
MW753.05 g/mol
LogP8.19
Rot. Bonds12

About bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate

bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate (PubChem CID 130454033) has the molecular formula C43H52N4O4S2 and a molecular weight of 753.05 g/mol. Its IUPAC name is bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Namebis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
PubChem CID130454033
Molecular FormulaC43H52N4O4S2
Molecular Weight753.05 g/mol
Exact Mass752.34
IUPAC Namebis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)C(C)(C)C(=O)OCN3CCN(c4ccccc4Sc4ccc(C)cc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C43H52N4O4S2/c1-31-15-17-37(33(3)27-31)52-39-13-9-7-11-35(39)46-23-19-44(20-24-46)29-50-41(48)43(5,6)42(49)51-30-45-21-25-47(26-22-45)36-12-8-10-14-40(36)53-38-18-16-32(2)28-34(38)4/h7-18,27-28H,19-26,29-30H2,1-6H3
InChIKeyFFNQWRQIESYTJR-UHFFFAOYSA-N
XLogP8.19
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate?
The IUPAC name of bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate (CID 130454033) is bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate?
The canonical SMILES for bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate is Cc1ccc(Sc2ccccc2N2CCN(COC(=O)C(C)(C)C(=O)OCN3CCN(c4ccccc4Sc4ccc(C)cc4C)CC3)CC2)c(C)c1.
What is the InChIKey of bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate?
The InChIKey is FFNQWRQIESYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O4S2/c1-31-15-17-37(33(3)27-31)52-39-13-9-7-11-35(39)46-23-19-44(20-24-46)29-50-41(48)43(5,6)42(49)51-30-45-21-25-47(26-22-45)36-12-8-10-14-40(36)53-38-18-16-32(2)28-34(38)4/h7-18,27-28H,19-26,29-30H2,1-6H3.
What are the key properties of bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate?
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate has a molecular weight of 753.05 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 130454033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).