N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide

C24H25N5O2S3 — CID 3425278

About N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide

N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide (PubChem CID 3425278) has the molecular formula C24H25N5O2S3 and a molecular weight of 511.70 g/mol. Its IUPAC name is N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
• PubChem CID: 3425278
• Molecular Formula: C24H25N5O2S3
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)s1
• InChI: InChI=1S/C24H25N5O2S3/c1-3-32-24-28-27-23(34-24)26-21(30)15-33-20-14-29(19-11-7-6-10-18(19)20)13-12-25-22(31)17-9-5-4-8-16(17)2/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30)
• InChIKey: VHUAOPQCBYGFSE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide (CID 3425278) is N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide.

What is the SMILES notation for N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?

The canonical SMILES for N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide is CCSc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)s1.

What is the InChIKey of N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?

The InChIKey is VHUAOPQCBYGFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S3/c1-3-32-24-28-27-23(34-24)26-21(30)15-33-20-14-29(19-11-7-6-10-18(19)20)13-12-25-22(31)17-9-5-4-8-16(17)2/h4-11,14H,3,12-13,15H2,1-2H3,(H,25,31)(H,26,27,30).

What are the key properties of N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide?

N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide has a molecular weight of 511.70 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 3425278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).