N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H21N9OS3 — CID 28964128

About N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28964128) has the molecular formula C17H21N9OS3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 28964128
• Molecular Formula: C17H21N9OS3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.10
• IUPAC Name: N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCC(C)C)s2)n[nH]1)c1cccnc1
• InChI: InChI=1S/C17H21N9OS3/c1-10(2)8-29-17-26-25-16(30-17)19-13(27)9-28-15-20-14(23-24-15)22-21-11(3)12-5-4-6-18-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,25,27)(H2,20,22,23,24)/b21-11+
• InChIKey: UGDFKSLEUSCYLQ-SRZZPIQSSA-N
• XLogP: 3.37
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28964128) is N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCC(C)C)s2)n[nH]1)c1cccnc1.

What is the InChIKey of N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UGDFKSLEUSCYLQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H21N9OS3/c1-10(2)8-29-17-26-25-16(30-17)19-13(27)9-28-15-20-14(23-24-15)22-21-11(3)12-5-4-6-18-7-12/h4-7,10H,8-9H2,1-3H3,(H,19,25,27)(H2,20,22,23,24)/b21-11+.

What are the key properties of N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.62 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).