N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide

C21H23N3OS3 — CID 17321823

About N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide

N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide (PubChem CID 17321823) has the molecular formula C21H23N3OS3 and a molecular weight of 429.64 g/mol. Its IUPAC name is N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
• PubChem CID: 17321823
• Molecular Formula: C21H23N3OS3
• Molecular Weight: 429.64 g/mol
• Exact Mass: 429.10
• IUPAC Name: N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
• SMILES: CCCSc1ccccc1C(=O)Nc1nnc(SCCCc2ccccc2)s1
• InChI: InChI=1S/C21H23N3OS3/c1-2-14-26-18-13-7-6-12-17(18)19(25)22-20-23-24-21(28-20)27-15-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,22,23,25)
• InChIKey: RLBCDYOXXJUIJT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide?

The IUPAC name of N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide (CID 17321823) is N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide.

What is the SMILES notation for N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide?

The canonical SMILES for N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide is CCCSc1ccccc1C(=O)Nc1nnc(SCCCc2ccccc2)s1.

What is the InChIKey of N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide?

The InChIKey is RLBCDYOXXJUIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS3/c1-2-14-26-18-13-7-6-12-17(18)19(25)22-20-23-24-21(28-20)27-15-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,2,8,11,14-15H2,1H3,(H,22,23,25).

What are the key properties of N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide?

N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide has a molecular weight of 429.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide is sourced from PubChem (CID 17321823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).