1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

C14H16N6O2S2 — CID 45240032

About 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 45240032) has the molecular formula C14H16N6O2S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
• PubChem CID: 45240032
• Molecular Formula: C14H16N6O2S2
• Molecular Weight: 364.46 g/mol
• Exact Mass: 364.08
• IUPAC Name: 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
• SMILES: COCC(NC(=O)Nc1nnc(-c2cccs2)s1)c1ccnn1C
• InChI: InChI=1S/C14H16N6O2S2/c1-20-10(5-6-15-20)9(8-22-2)16-13(21)17-14-19-18-12(24-14)11-4-3-7-23-11/h3-7,9H,8H2,1-2H3,(H2,16,17,19,21)
• InChIKey: TZQVMDRKBFMLDC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.46
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The IUPAC name of 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 45240032) is 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea.

What is the SMILES notation for 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The canonical SMILES for 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is COCC(NC(=O)Nc1nnc(-c2cccs2)s1)c1ccnn1C.

What is the InChIKey of 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

The InChIKey is TZQVMDRKBFMLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S2/c1-20-10(5-6-15-20)9(8-22-2)16-13(21)17-14-19-18-12(24-14)11-4-3-7-23-11/h3-7,9H,8H2,1-2H3,(H2,16,17,19,21).

What are the key properties of 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea?

1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 364.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 45240032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).