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

C17H22N4O4S2 — CID 90532599

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

1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 90532599) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 90532599
• Molecular Formula: C17H22N4O4S2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.11
• IUPAC Name: 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea
• SMILES: CCS(=O)(=O)N1CCc2nc(NC(=O)NCc3ccc(OC)cc3)sc2C1
• InChI: InChI=1S/C17H22N4O4S2/c1-3-27(23,24)21-9-8-14-15(11-21)26-17(19-14)20-16(22)18-10-12-4-6-13(25-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,18,19,20,22)
• InChIKey: DVJLUDJOKIVHFU-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	2.18
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-[(4-methoxyphenyl)methyl]urea?

The IUPAC name of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea (CID 90532599) is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea.

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

The canonical SMILES for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea is CCS(=O)(=O)N1CCc2nc(NC(=O)NCc3ccc(OC)cc3)sc2C1.

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

The InChIKey is DVJLUDJOKIVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-3-27(23,24)21-9-8-14-15(11-21)26-17(19-14)20-16(22)18-10-12-4-6-13(25-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,18,19,20,22).

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

1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 410.52 g/mol, XLogP of 2.18, 6 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 90532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).