1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

C22H22N2O5S — CID 87353045

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 87353045) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• PubChem CID: 87353045
• Molecular Formula: C22H22N2O5S
• Molecular Weight: 426.49 g/mol
• Exact Mass: 426.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• SMILES: COc1ccccc1Cc1cnc(N)s1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C11H12N2OS.C11H10O4/c1-14-10-5-3-2-4-8(10)6-9-7-13-11(12)15-9;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h2-5,7H,6H2,1H3,(H2,12,13);1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: CPVCJPFIHQUUBL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 87353045) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccccc1Cc1cnc(N)s1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The InChIKey is CPVCJPFIHQUUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS.C11H10O4/c1-14-10-5-3-2-4-8(10)6-9-7-13-11(12)15-9;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h2-5,7H,6H2,1H3,(H2,12,13);1-2,5H,3-4,6H2,(H,12,13).

What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 426.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87353045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).