2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C22H23N3O3S — CID 1247999

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-26-18-5-3-17(4-6-18)19-14-29-22(23-19)25-10-8-24(9-11-25)13-16-2-7-20-21(12-16)28-15-27-20/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyGDJLUHHMDSITNZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 1247999) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID1247999
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-26-18-5-3-17(4-6-18)19-14-29-22(23-19)25-10-8-24(9-11-25)13-16-2-7-20-21(12-16)28-15-27-20/h2-7,12,14H,8-11,13,15H2,1H3
InChIKeyGDJLUHHMDSITNZ-UHFFFAOYSA-N
XLogP3.87
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 1247999) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is GDJLUHHMDSITNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-26-18-5-3-17(4-6-18)19-14-29-22(23-19)25-10-8-24(9-11-25)13-16-2-7-20-21(12-16)28-15-27-20/h2-7,12,14H,8-11,13,15H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 409.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 1247999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).