1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

C17H27N5O3S — CID 43074895

About 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 43074895) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
• PubChem CID: 43074895
• Molecular Formula: C17H27N5O3S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.18
• IUPAC Name: 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
• SMILES: CCCc1n[nH]c(=S)n1CC(=O)N1CCC(C(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C17H27N5O3S/c1-2-3-14-18-19-17(26)22(14)12-15(23)20-6-4-13(5-7-20)16(24)21-8-10-25-11-9-21/h13H,2-12H2,1H3,(H,19,26)
• InChIKey: YEDKCBGUDNCFHK-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?

The IUPAC name of 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (CID 43074895) is 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.

What is the SMILES notation for 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?

The canonical SMILES for 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCC(C(=O)N2CCOCC2)CC1.

What is the InChIKey of 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?

The InChIKey is YEDKCBGUDNCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-2-3-14-18-19-17(26)22(14)12-15(23)20-6-4-13(5-7-20)16(24)21-8-10-25-11-9-21/h13H,2-12H2,1H3,(H,19,26).

What are the key properties of 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?

1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 381.50 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 43074895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).