1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine

About 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine

1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine (PubChem CID 143412380) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine.

Molecular Properties

Compound Name	1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine
PubChem CID	143412380
Molecular Formula	C28H35N3O3S
Molecular Weight	493.67 g/mol
Exact Mass	493.24
IUPAC Name	1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine
SMILES	C=C.CCNC.Cc1ccccc1C(C)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
InChI	InChI=1S/C23H22N2O3S.C3H9N.C2H4/c1-14-5-3-4-6-17(14)15(2)20-12-24-22(29-20)25-21(26)23(9-10-23)16-7-8-18-19(11-16)28-13-27-18;1-3-4-2;1-2/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,25,26);4H,3H2,1-2H3;1-2H2
InChIKey	LKNBYLVCSDUUGK-UHFFFAOYSA-N
XLogP	6.03
TPSA	72.48 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine (CID 143412380) is 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine is C=C.CCNC.Cc1ccccc1C(C)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine?

The InChIKey is LKNBYLVCSDUUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S.C3H9N.C2H4/c1-14-5-3-4-6-17(14)15(2)20-12-24-22(29-20)25-21(26)23(9-10-23)16-7-8-18-19(11-16)28-13-27-18;1-3-4-2;1-2/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,25,26);4H,3H2,1-2H3;1-2H2.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine?

1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine has a molecular weight of 493.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 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-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine is sourced from PubChem (CID 143412380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).