N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

C30H34N4O5S — CID 3957299

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 3957299) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
• PubChem CID: 3957299
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
• SMILES: CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1
• InChI: InChI=1S/C30H34N4O5S/c1-4-38-27-19-26(33-14-16-37-17-15-33)28(39-5-2)18-24(27)31-29(35)20-40-30-32-23-8-6-7-9-25(23)34(30)21-10-12-22(36-3)13-11-21/h6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,31,35)
• InChIKey: NGPNXMOYYUSYSN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide (CID 3957299) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1.

What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?

The InChIKey is NGPNXMOYYUSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-4-38-27-19-26(33-14-16-37-17-15-33)28(39-5-2)18-24(27)31-29(35)20-40-30-32-23-8-6-7-9-25(23)34(30)21-10-12-22(36-3)13-11-21/h6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,31,35).

What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide?

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 562.69 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3957299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).