3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one

C34H37N5O4S — CID 42725829

About 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 42725829) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 42725829
• Molecular Formula: C34H37N5O4S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.26
• IUPAC Name: 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: CCCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
• InChI: InChI=1S/C34H37N5O4S/c1-4-19-38-32(24-11-15-27(43-3)16-12-24)31(23-9-13-26(42-2)14-10-23)36-34(38)44-22-30(40)37-20-17-25(18-21-37)39-29-8-6-5-7-28(29)35-33(39)41/h5-16,25H,4,17-22H2,1-3H3,(H,35,41)
• InChIKey: AYQIOJWXWVSYKE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 42725829) is 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.

What is the InChIKey of 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is AYQIOJWXWVSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-4-19-38-32(24-11-15-27(43-3)16-12-24)31(23-9-13-26(42-2)14-10-23)36-34(38)44-22-30(40)37-20-17-25(18-21-37)39-29-8-6-5-7-28(29)35-33(39)41/h5-16,25H,4,17-22H2,1-3H3,(H,35,41).

What are the key properties of 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 611.77 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 42725829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).