2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C34H38N4O4S — CID 5212591

About 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 5212591) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 5212591
• Molecular Formula: C34H38N4O4S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCN1CCOCC1)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C34H38N4O4S/c39-34(35-14-16-37-17-19-40-20-18-37)30-24-43-33(36-30)23-38(22-26-11-12-31-32(21-26)42-25-41-31)15-13-29(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,21,24,29H,13-20,22-23,25H2,(H,35,39)
• InChIKey: FMRVIZKQQRYJMQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 5212591) is 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCOCC1)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc3c(c2)OCO3)n1.

What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is FMRVIZKQQRYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4S/c39-34(35-14-16-37-17-19-40-20-18-37)30-24-43-33(36-30)23-38(22-26-11-12-31-32(21-26)42-25-41-31)15-13-29(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-12,21,24,29H,13-20,22-23,25H2,(H,35,39).

What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5212591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).