3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

C20H31N3O4S — CID 23763714

IUPAC3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C2SCC(=O)N2CCCN2CCN(C)CC2)cc1OC
InChIInChI=1S/C20H31N3O4S/c1-21-8-10-22(11-9-21)6-5-7-23-19(24)14-28-20(23)15-12-17(26-3)18(27-4)13-16(15)25-2/h12-13,20H,5-11,14H2,1-4H3
InChIKeyBWFMFEDEWBCFJA-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.92
Rot. Bonds8

About 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one

3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 23763714) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID23763714
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCOc1cc(OC)c(C2SCC(=O)N2CCCN2CCN(C)CC2)cc1OC
InChIInChI=1S/C20H31N3O4S/c1-21-8-10-22(11-9-21)6-5-7-23-19(24)14-28-20(23)15-12-17(26-3)18(27-4)13-16(15)25-2/h12-13,20H,5-11,14H2,1-4H3
InChIKeyBWFMFEDEWBCFJA-UHFFFAOYSA-N
XLogP1.92
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one (CID 23763714) is 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is COc1cc(OC)c(C2SCC(=O)N2CCCN2CCN(C)CC2)cc1OC.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is BWFMFEDEWBCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-21-8-10-22(11-9-21)6-5-7-23-19(24)14-28-20(23)15-12-17(26-3)18(27-4)13-16(15)25-2/h12-13,20H,5-11,14H2,1-4H3.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one?
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 409.55 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 23763714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).