2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C24H24N6O4S3 — CID 74982501

About 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 74982501) has the molecular formula C24H24N6O4S3 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 74982501
• Molecular Formula: C24H24N6O4S3
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3CO)s2)s1)c1ccccc1CO
• InChI: InChI=1S/C24H24N6O4S3/c31-13-15-5-1-3-7-17(15)21(33)25-23-29-27-19(36-23)9-11-35-12-10-20-28-30-24(37-20)26-22(34)18-8-4-2-6-16(18)14-32/h1-8,31-32H,9-14H2,(H,25,29,33)(H,26,30,34)
• InChIKey: SRMKZRLDTVVSOD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 74982501) is 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3CO)s2)s1)c1ccccc1CO.

What is the InChIKey of 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is SRMKZRLDTVVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S3/c31-13-15-5-1-3-7-17(15)21(33)25-23-29-27-19(36-23)9-11-35-12-10-20-28-30-24(37-20)26-22(34)18-8-4-2-6-16(18)14-32/h1-8,31-32H,9-14H2,(H,25,29,33)(H,26,30,34).

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

2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 556.70 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 74982501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).