1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C23H23N3O3S — CID 58609952

About 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609952) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609952
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CN(C)C(c1ccccc1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
• InChI: InChI=1S/C23H23N3O3S/c1-26(2)20(15-6-4-3-5-7-15)19-13-24-22(30-19)25-21(27)23(10-11-23)16-8-9-17-18(12-16)29-14-28-17/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,24,25,27)
• InChIKey: RNIOJUXSCZBGQV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609952) is 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CN(C)C(c1ccccc1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is RNIOJUXSCZBGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-26(2)20(15-6-4-3-5-7-15)19-13-24-22(30-19)25-21(27)23(10-11-23)16-8-9-17-18(12-16)29-14-28-17/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,24,25,27).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).