5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine

C22H19FN4O3S — CID 42275380

About 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 42275380) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 42275380
• Molecular Formula: C22H19FN4O3S
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.12
• IUPAC Name: 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
• SMILES: COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)ccc1F
• InChI: InChI=1S/C22H19FN4O3S/c1-13-21(31-22(25-13)24-11-14-3-5-16(23)19(9-14)28-2)17-7-8-27(26-17)15-4-6-18-20(10-15)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,24,25)
• InChIKey: CYNKRXSRXYRLNR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine (CID 42275380) is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine is COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)ccc1F.

What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is CYNKRXSRXYRLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-13-21(31-22(25-13)24-11-14-3-5-16(23)19(9-14)28-2)17-7-8-27(26-17)15-4-6-18-20(10-15)30-12-29-18/h3-10H,11-12H2,1-2H3,(H,24,25).

What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 438.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 42275380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).