2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

C29H33N5O2S3 — CID 153047761

About 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide

2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 153047761) has the molecular formula C29H33N5O2S3 and a molecular weight of 579.82 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 153047761
• Molecular Formula: C29H33N5O2S3
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: Cc1ccccc1C(C)C(=O)Cc1nnc(CCSCCc2nnc(NC(=O)C(C)c3ccccc3C)s2)s1
• InChI: InChI=1S/C29H33N5O2S3/c1-18-9-5-7-11-22(18)20(3)24(35)17-27-33-31-25(38-27)13-15-37-16-14-26-32-34-29(39-26)30-28(36)21(4)23-12-8-6-10-19(23)2/h5-12,20-21H,13-17H2,1-4H3,(H,30,34,36)
• InChIKey: VGYKIDOEZUCEJB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 153047761) is 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccccc1C(C)C(=O)Cc1nnc(CCSCCc2nnc(NC(=O)C(C)c3ccccc3C)s2)s1.

What is the InChIKey of 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is VGYKIDOEZUCEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S3/c1-18-9-5-7-11-22(18)20(3)24(35)17-27-33-31-25(38-27)13-15-37-16-14-26-32-34-29(39-26)30-28(36)21(4)23-12-8-6-10-19(23)2/h5-12,20-21H,13-17H2,1-4H3,(H,30,34,36).

What are the key properties of 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide?

2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 579.82 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-N-[5-[2-[2-[5-[3-(2-methylphenyl)-2-oxobutyl]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 153047761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).