N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C29H25N5O5S — CID 4642257

About N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 4642257) has the molecular formula C29H25N5O5S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 4642257
• Molecular Formula: C29H25N5O5S
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: COc1cccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
• InChI: InChI=1S/C29H25N5O5S/c1-18(35)30-14-13-26-31-32-29(33(26)21-9-6-10-22(16-21)39-2)40-17-25(36)19-7-5-8-20(15-19)34-27(37)23-11-3-4-12-24(23)28(34)38/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,35)
• InChIKey: AVFUEJPEFMRXMW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 4642257) is N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is COc1cccc(-n2c(CCNC(C)=O)nnc2SCC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.

What is the InChIKey of N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is AVFUEJPEFMRXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5S/c1-18(35)30-14-13-26-31-32-29(33(26)21-9-6-10-22(16-21)39-2)40-17-25(36)19-7-5-8-20(15-19)34-27(37)23-11-3-4-12-24(23)28(34)38/h3-12,15-16H,13-14,17H2,1-2H3,(H,30,35).

What are the key properties of N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?

N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 555.62 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 4642257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).