N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine

C23H21ClN2O3S — CID 126487040

About N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine

N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine (PubChem CID 126487040) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine
• PubChem CID: 126487040
• Molecular Formula: C23H21ClN2O3S
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.10
• IUPAC Name: N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine
• SMILES: C=CCOC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C23H21ClN2O3S/c1-2-11-27-21(16-5-3-4-6-17(16)24)20-13-25-22(30-20)26-23(9-10-23)15-7-8-18-19(12-15)29-14-28-18/h2-8,12-13,21H,1,9-11,14H2,(H,25,26)
• InChIKey: HNTPLINQBLKXEB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	5.92
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 N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine?

The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine (CID 126487040) is N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine is C=CCOC(c1cnc(NC2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.

What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine?

The InChIKey is HNTPLINQBLKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-2-11-27-21(16-5-3-4-6-17(16)24)20-13-25-22(30-20)26-23(9-10-23)15-7-8-18-19(12-15)29-14-28-18/h2-8,12-13,21H,1,9-11,14H2,(H,25,26).

What are the key properties of N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine?

N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine has a molecular weight of 440.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-[(2-chlorophenyl)-prop-2-enoxymethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126487040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).