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

C18H16N6OS3 — CID 56585430

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

N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 56585430) has the molecular formula C18H16N6OS3 and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 56585430
• Molecular Formula: C18H16N6OS3
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.05
• IUPAC Name: N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: CC(C(=O)NCc1nc(-c2ccncc2)cs1)n1c(-c2cccs2)n[nH]c1=S
• InChI: InChI=1S/C18H16N6OS3/c1-11(24-16(22-23-18(24)26)14-3-2-8-27-14)17(25)20-9-15-21-13(10-28-15)12-4-6-19-7-5-12/h2-8,10-11H,9H2,1H3,(H,20,25)(H,23,26)
• InChIKey: YKIYRIZDMUECCI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 88.49 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	428.57
LogP ≤ 5	4.07
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-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 56585430) is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

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

The canonical SMILES for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC(C(=O)NCc1nc(-c2ccncc2)cs1)n1c(-c2cccs2)n[nH]c1=S.

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

The InChIKey is YKIYRIZDMUECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS3/c1-11(24-16(22-23-18(24)26)14-3-2-8-27-14)17(25)20-9-15-21-13(10-28-15)12-4-6-19-7-5-12/h2-8,10-11H,9H2,1H3,(H,20,25)(H,23,26).

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

N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 428.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 56585430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).