5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine

C23H22N4O3S — CID 42472506

About 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine

5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 42472506) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 42472506
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• SMILES: COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)cc2c1OCO2
• InChI: InChI=1S/C23H22N4O3S/c1-15-22(18-8-9-27(26-18)13-16-6-4-3-5-7-16)31-23(25-15)24-12-17-10-19(28-2)21-20(11-17)29-14-30-21/h3-11H,12-14H2,1-2H3,(H,24,25)
• InChIKey: VUKWCGNZFPPUPS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine (CID 42472506) is 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine is COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)cc2c1OCO2.

What is the InChIKey of 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is VUKWCGNZFPPUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-22(18-8-9-27(26-18)13-16-6-4-3-5-7-16)31-23(25-15)24-12-17-10-19(28-2)21-20(11-17)29-14-30-21/h3-11H,12-14H2,1-2H3,(H,24,25).

What are the key properties of 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine?

5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 434.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 42472506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).