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

C17H26N6OS2 — CID 30186655

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

N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 30186655) has the molecular formula C17H26N6OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 30186655
• Molecular Formula: C17H26N6OS2
• Molecular Weight: 394.57 g/mol
• Exact Mass: 394.16
• IUPAC Name: N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: CCCc1n[nH]c(=S)n1CC(=O)Nc1nc(CN2CCC(C)CC2)cs1
• InChI: InChI=1S/C17H26N6OS2/c1-3-4-14-20-21-17(25)23(14)10-15(24)19-16-18-13(11-26-16)9-22-7-5-12(2)6-8-22/h11-12H,3-10H2,1-2H3,(H,21,25)(H,18,19,24)
• InChIKey: VPJZNJUOAVKIAB-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 30186655) is N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

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

The canonical SMILES for N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)Nc1nc(CN2CCC(C)CC2)cs1.

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

The InChIKey is VPJZNJUOAVKIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS2/c1-3-4-14-20-21-17(25)23(14)10-15(24)19-16-18-13(11-26-16)9-22-7-5-12(2)6-8-22/h11-12H,3-10H2,1-2H3,(H,21,25)(H,18,19,24).

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

N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 394.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 30186655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).