N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide

C18H28N6O2S3 — CID 3881316

About N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide

N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 3881316) has the molecular formula C18H28N6O2S3 and a molecular weight of 456.66 g/mol. Its IUPAC name is N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• PubChem CID: 3881316
• Molecular Formula: C18H28N6O2S3
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.14
• IUPAC Name: N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
• SMILES: CCCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCCC)s2)s1
• InChI: InChI=1S/C18H28N6O2S3/c1-3-5-7-13(25)19-17-23-21-15(28-17)9-11-27-12-10-16-22-24-18(29-16)20-14(26)8-6-4-2/h3-12H2,1-2H3,(H,19,23,25)(H,20,24,26)
• InChIKey: JCPUEJQWTAKZSE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	4.17
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 N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide?

The IUPAC name of N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 3881316) is N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide.

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

The canonical SMILES for N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCCC)s2)s1.

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

The InChIKey is JCPUEJQWTAKZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S3/c1-3-5-7-13(25)19-17-23-21-15(28-17)9-11-27-12-10-16-22-24-18(29-16)20-14(26)8-6-4-2/h3-12H2,1-2H3,(H,19,23,25)(H,20,24,26).

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

N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 456.66 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 3881316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).