5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

C23H26N2O3S — CID 141391302

About 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 141391302) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• PubChem CID: 141391302
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• SMILES: COc1ccccc1CNc1nc(C(C)(C)C)c(Cc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C23H26N2O3S/c1-23(2,3)21-20(12-15-9-10-18-19(11-15)28-14-27-18)29-22(25-21)24-13-16-7-5-6-8-17(16)26-4/h5-11H,12-14H2,1-4H3,(H,24,25)
• InChIKey: PVPWJGSSUVFONT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 141391302) is 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

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

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccccc1CNc1nc(C(C)(C)C)c(Cc2ccc3c(c2)OCO3)s1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The InChIKey is PVPWJGSSUVFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-23(2,3)21-20(12-15-9-10-18-19(11-15)28-14-27-18)29-22(25-21)24-13-16-7-5-6-8-17(16)26-4/h5-11H,12-14H2,1-4H3,(H,24,25).

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

5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 410.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 141391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).