N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H30ClN5O4S — CID 43883996

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43883996) has the molecular formula C29H30ClN5O4S and a molecular weight of 580.11 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43883996
• Molecular Formula: C29H30ClN5O4S
• Molecular Weight: 580.11 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H30ClN5O4S/c1-20(39-24-11-9-23(37-2)10-12-24)28-32-33-29(35(28)22-6-4-3-5-7-22)40-19-27(36)31-21-8-13-26(25(30)18-21)34-14-16-38-17-15-34/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,36)
• InChIKey: CKOIWXBQZKJLCT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.11
LogP ≤ 5	5.64
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-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43883996) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2-c2ccccc2)cc1.

What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CKOIWXBQZKJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4S/c1-20(39-24-11-9-23(37-2)10-12-24)28-32-33-29(35(28)22-6-4-3-5-7-22)40-19-27(36)31-21-8-13-26(25(30)18-21)34-14-16-38-17-15-34/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,36).

What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 580.11 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).