1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone

C29H31ClN2O3S — CID 58554382

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 58554382) has the molecular formula C29H31ClN2O3S and a molecular weight of 523.10 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone
• PubChem CID: 58554382
• Molecular Formula: C29H31ClN2O3S
• Molecular Weight: 523.10 g/mol
• Exact Mass: 522.17
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone
• SMILES: CCCN(CC1CC1)C(c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C29H31ClN2O3S/c1-2-13-32(17-19-7-8-19)28(21-5-3-4-6-22(21)30)25-16-31-27(36-25)15-26(33)29(11-12-29)20-9-10-23-24(14-20)35-18-34-23/h3-6,9-10,14,16,19,28H,2,7-8,11-13,15,17-18H2,1H3
• InChIKey: WRIGNYFGPVRFBQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.10
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone (CID 58554382) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone is CCCN(CC1CC1)C(c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone?

The InChIKey is WRIGNYFGPVRFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3S/c1-2-13-32(17-19-7-8-19)28(21-5-3-4-6-22(21)30)25-16-31-27(36-25)15-26(33)29(11-12-29)20-9-10-23-24(14-20)35-18-34-23/h3-6,9-10,14,16,19,28H,2,7-8,11-13,15,17-18H2,1H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 523.10 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)-[cyclopropylmethyl(propyl)amino]methyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).