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

C25H26ClN3O4S — CID 58609762

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609762) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609762
• Molecular Formula: C25H26ClN3O4S
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.13
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CN(C)CCOC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O4S/c1-29(2)11-12-31-22(17-5-3-4-6-18(17)26)21-14-27-24(34-21)28-23(30)25(9-10-25)16-7-8-19-20(13-16)33-15-32-19/h3-8,13-14,22H,9-12,15H2,1-2H3,(H,27,28,30)
• InChIKey: NZBTVZOVUIRTKF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609762) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CN(C)CCOC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.

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

The InChIKey is NZBTVZOVUIRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-29(2)11-12-31-22(17-5-3-4-6-18(17)26)21-14-27-24(34-21)28-23(30)25(9-10-25)16-7-8-19-20(13-16)33-15-32-19/h3-8,13-14,22H,9-12,15H2,1-2H3,(H,27,28,30).

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 500.02 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).