1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea

C16H20N4O4S2 — CID 90532581

About 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea

1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea (PubChem CID 90532581) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea
• PubChem CID: 90532581
• Molecular Formula: C16H20N4O4S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.09
• IUPAC Name: 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea
• SMILES: CCS(=O)(=O)N1CCc2nc(NC(=O)Nc3cccc(OC)c3)sc2C1
• InChI: InChI=1S/C16H20N4O4S2/c1-3-26(22,23)20-8-7-13-14(10-20)25-16(18-13)19-15(21)17-11-5-4-6-12(9-11)24-2/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19,21)
• InChIKey: YYLKXLKNFOBEGX-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea (CID 90532581) is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea.

What is the SMILES notation for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea?

The canonical SMILES for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea is CCS(=O)(=O)N1CCc2nc(NC(=O)Nc3cccc(OC)c3)sc2C1.

What is the InChIKey of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea?

The InChIKey is YYLKXLKNFOBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-3-26(22,23)20-8-7-13-14(10-20)25-16(18-13)19-15(21)17-11-5-4-6-12(9-11)24-2/h4-6,9H,3,7-8,10H2,1-2H3,(H2,17,18,19,21).

What are the key properties of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea?

1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 396.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 90532581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).