2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide

C18H28N6O2S3 — CID 74982466

About 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide

2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 74982466) has the molecular formula C18H28N6O2S3 and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 74982466
• Molecular Formula: C18H28N6O2S3
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.14
• IUPAC Name: 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CCC(C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(C)CC)s2)s1
• InChI: InChI=1S/C18H28N6O2S3/c1-5-11(3)15(25)19-17-23-21-13(28-17)7-9-27-10-8-14-22-24-18(29-14)20-16(26)12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26)
• InChIKey: BGSSARUBGCFGFY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 74982466) is 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide is CCC(C)C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)C(C)CC)s2)s1.

What is the InChIKey of 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is BGSSARUBGCFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S3/c1-5-11(3)15(25)19-17-23-21-13(28-17)7-9-27-10-8-14-22-24-18(29-14)20-16(26)12(4)6-2/h11-12H,5-10H2,1-4H3,(H,19,23,25)(H,20,24,26).

What are the key properties of 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide?

2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 456.66 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 74982466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).