2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H21N9O2S2 — CID 163921152

About 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163921152) has the molecular formula C20H21N9O2S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 163921152
• Molecular Formula: C20H21N9O2S2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ncn[nH]3)s2)s1
• InChI: InChI=1S/C20H21N9O2S2/c30-15(10-13-6-2-1-3-7-13)23-19-28-26-17(32-19)8-4-5-9-18-27-29-20(33-18)24-16(31)11-14-21-12-22-25-14/h1-3,6-7,12H,4-5,8-11H2,(H,21,22,25)(H,23,28,30)(H,24,29,31)
• InChIKey: DGHUXCVMBZTLNG-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 163921152) is 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ncn[nH]3)s2)s1.

What is the InChIKey of 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is DGHUXCVMBZTLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2S2/c30-15(10-13-6-2-1-3-7-13)23-19-28-26-17(32-19)8-4-5-9-18-27-29-20(33-18)24-16(31)11-14-21-12-22-25-14/h1-3,6-7,12H,4-5,8-11H2,(H,21,22,25)(H,23,28,30)(H,24,29,31).

What are the key properties of 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163921152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).