2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

C33H35N3O4S — CID 42665314

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (PubChem CID 42665314) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
• PubChem CID: 42665314
• Molecular Formula: C33H35N3O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC1CCCCC1)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C33H35N3O4S/c37-33(34-27-9-5-2-6-10-27)29-22-41-32(35-29)20-36(19-26-13-16-30-31(17-26)40-23-39-30)18-24-11-14-28(15-12-24)38-21-25-7-3-1-4-8-25/h1,3-4,7-8,11-17,22,27H,2,5-6,9-10,18-21,23H2,(H,34,37)
• InChIKey: VEDGZIJIZWKEOO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide (CID 42665314) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is O=C(NC1CCCCC1)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1.

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

The InChIKey is VEDGZIJIZWKEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4S/c37-33(34-27-9-5-2-6-10-27)29-22-41-32(35-29)20-36(19-26-13-16-30-31(17-26)40-23-39-30)18-24-11-14-28(15-12-24)38-21-25-7-3-1-4-8-25/h1,3-4,7-8,11-17,22,27H,2,5-6,9-10,18-21,23H2,(H,34,37).

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

2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide has a molecular weight of 569.73 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42665314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).