N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C18H22N6OS3 — CID 46680151

About N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 46680151) has the molecular formula C18H22N6OS3 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 46680151
• Molecular Formula: C18H22N6OS3
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.10
• IUPAC Name: N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: CC1CCCN(Cc2csc(NC(=O)Cn3c(-c4cccs4)n[nH]c3=S)n2)C1
• InChI: InChI=1S/C18H22N6OS3/c1-12-4-2-6-23(8-12)9-13-11-28-17(19-13)20-15(25)10-24-16(21-22-18(24)26)14-5-3-7-27-14/h3,5,7,11-12H,2,4,6,8-10H2,1H3,(H,22,26)(H,19,20,25)
• InChIKey: YUYGQAXDMAAOIO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?

The IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 46680151) is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

What is the SMILES notation for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?

The canonical SMILES for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is CC1CCCN(Cc2csc(NC(=O)Cn3c(-c4cccs4)n[nH]c3=S)n2)C1.

What is the InChIKey of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?

The InChIKey is YUYGQAXDMAAOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS3/c1-12-4-2-6-23(8-12)9-13-11-28-17(19-13)20-15(25)10-24-16(21-22-18(24)26)14-5-3-7-27-14/h3,5,7,11-12H,2,4,6,8-10H2,1H3,(H,22,26)(H,19,20,25).

What are the key properties of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 434.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 46680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).