1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C25H24ClN3O3S — CID 58554278

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58554278) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58554278
• Molecular Formula: C25H24ClN3O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: C=CCN(C)C(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O3S/c1-3-12-29(2)22(17-6-4-5-7-18(17)26)21-14-27-24(33-21)28-23(30)25(10-11-25)16-8-9-19-20(13-16)32-15-31-19/h3-9,13-14,22H,1,10-12,15H2,2H3,(H,27,28,30)
• InChIKey: BHQMFYMQZJHEDG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58554278) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]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)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is C=CCN(C)C(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)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is BHQMFYMQZJHEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-12-29(2)22(17-6-4-5-7-18(17)26)21-14-27-24(33-21)28-23(30)25(10-11-25)16-8-9-19-20(13-16)32-15-31-19/h3-9,13-14,22H,1,10-12,15H2,2H3,(H,27,28,30).

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

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 482.01 g/mol, XLogP of 5.40, 8 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-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).