N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C19H18N6OS3 — CID 86933101

About N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 86933101) has the molecular formula C19H18N6OS3 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 86933101
• Molecular Formula: C19H18N6OS3
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.07
• IUPAC Name: N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: CC(NC(=O)C(C)n1c(-c2cccs2)n[nH]c1=S)c1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C19H18N6OS3/c1-11(18-22-14(10-29-18)13-5-3-7-20-9-13)21-17(26)12(2)25-16(23-24-19(25)27)15-6-4-8-28-15/h3-12H,1-2H3,(H,21,26)(H,24,27)
• InChIKey: ADWPBHHELKBUJP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	4.63
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-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 86933101) is N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

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

The canonical SMILES for N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(NC(=O)C(C)n1c(-c2cccs2)n[nH]c1=S)c1nc(-c2cccnc2)cs1.

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

The InChIKey is ADWPBHHELKBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS3/c1-11(18-22-14(10-29-18)13-5-3-7-20-9-13)21-17(26)12(2)25-16(23-24-19(25)27)15-6-4-8-28-15/h3-12H,1-2H3,(H,21,26)(H,24,27).

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

N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 442.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 86933101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).