3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea

C18H28FN5O4S — CID 146653008

About 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea

3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea (PubChem CID 146653008) has the molecular formula C18H28FN5O4S and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea.

Molecular Properties

• Compound Name: 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea
• PubChem CID: 146653008
• Molecular Formula: C18H28FN5O4S
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.18
• IUPAC Name: 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea
• SMILES: COCCN(C)c1cnc(OCF)c2nc(NC(=O)N(C)CCC(C)(C)O)sc12
• InChI: InChI=1S/C18H28FN5O4S/c1-18(2,26)6-7-24(4)17(25)22-16-21-13-14(29-16)12(23(3)8-9-27-5)10-20-15(13)28-11-19/h10,26H,6-9,11H2,1-5H3,(H,21,22,25)
• InChIKey: PMFNVQNIQGQZKH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea?

The IUPAC name of 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea (CID 146653008) is 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea.

What is the SMILES notation for 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea?

The canonical SMILES for 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea is COCCN(C)c1cnc(OCF)c2nc(NC(=O)N(C)CCC(C)(C)O)sc12.

What is the InChIKey of 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea?

The InChIKey is PMFNVQNIQGQZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O4S/c1-18(2,26)6-7-24(4)17(25)22-16-21-13-14(29-16)12(23(3)8-9-27-5)10-20-15(13)28-11-19/h10,26H,6-9,11H2,1-5H3,(H,21,22,25).

What are the key properties of 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea?

3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea has a molecular weight of 429.52 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(fluoromethoxy)-7-[2-methoxyethyl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(3-hydroxy-3-methylbutyl)-1-methylurea is sourced from PubChem (CID 146653008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).