[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone

C33H36N4O5S — CID 4128002

About [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone

[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 4128002) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
• PubChem CID: 4128002
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
• SMILES: COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)c(OC)c1
• InChI: InChI=1S/C33H36N4O5S/c1-39-27-10-9-26(30(17-27)40-2)20-36(19-25-8-11-29-31(16-25)42-23-41-29)21-32-34-28(22-43-32)33(38)37-14-12-35(13-15-37)18-24-6-4-3-5-7-24/h3-11,16-17,22H,12-15,18-21,23H2,1-2H3
• InChIKey: MTUHHVRIDKMOLE-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 76.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?

The IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone (CID 4128002) is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone is COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)c(OC)c1.

What is the InChIKey of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?

The InChIKey is MTUHHVRIDKMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-39-27-10-9-26(30(17-27)40-2)20-36(19-25-8-11-29-31(16-25)42-23-41-29)21-32-34-28(22-43-32)33(38)37-14-12-35(13-15-37)18-24-6-4-3-5-7-24/h3-11,16-17,22H,12-15,18-21,23H2,1-2H3.

What are the key properties of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?

[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 600.74 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 4128002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).