3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C39H37N5O5S — CID 42779178

About 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42779178) has the molecular formula C39H37N5O5S and a molecular weight of 687.82 g/mol. Its IUPAC name is 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42779178
• Molecular Formula: C39H37N5O5S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.25
• IUPAC Name: 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C39H37N5O5S/c45-38(43-18-16-30(17-19-43)44-34-9-5-4-8-32(34)41-39(44)46)33-25-50-37(40-33)23-42(22-29-12-15-35-36(20-29)49-26-48-35)21-27-10-13-31(14-11-27)47-24-28-6-2-1-3-7-28/h1-15,20,25,30H,16-19,21-24,26H2,(H,41,46)
• InChIKey: LWNSZDDQERNSGB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 101.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42779178) is 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is LWNSZDDQERNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O5S/c45-38(43-18-16-30(17-19-43)44-34-9-5-4-8-32(34)41-39(44)46)33-25-50-37(40-33)23-42(22-29-12-15-35-36(20-29)49-26-48-35)21-27-10-13-31(14-11-27)47-24-28-6-2-1-3-7-28/h1-15,20,25,30H,16-19,21-24,26H2,(H,41,46).

What are the key properties of 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 687.82 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42779178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).