[(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate

C27H35Cl2N3O3S — CID 155237859

About [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate

[(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate (PubChem CID 155237859) has the molecular formula C27H35Cl2N3O3S and a molecular weight of 552.57 g/mol. Its IUPAC name is [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate.

Molecular Properties

• Compound Name: [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate
• PubChem CID: 155237859
• Molecular Formula: C27H35Cl2N3O3S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 551.18
• IUPAC Name: [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate
• SMILES: CC/C=C\C(C)(O)S/C(=N\CC)N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
• InChI: InChI=1S/C27H35Cl2N3O3S/c1-4-6-14-27(3,33)36-26(30-5-2)32-15-12-19(13-16-32)34-17-20-24(31-35-25(20)18-10-11-18)23-21(28)8-7-9-22(23)29/h6-9,14,18-19,33H,4-5,10-13,15-17H2,1-3H3/b14-6-,30-26-
• InChIKey: MRHZBHXHHONCTQ-LMJRLINGSA-N
• XLogP: 7.29
• TPSA: 71.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate?

The IUPAC name of [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate (CID 155237859) is [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate.

What is the SMILES notation for [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate?

The canonical SMILES for [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate is CC/C=C\C(C)(O)S/C(=N\CC)N1CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.

What is the InChIKey of [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate?

The InChIKey is MRHZBHXHHONCTQ-LMJRLINGSA-N. The full InChI is InChI=1S/C27H35Cl2N3O3S/c1-4-6-14-27(3,33)36-26(30-5-2)32-15-12-19(13-16-32)34-17-20-24(31-35-25(20)18-10-11-18)23-21(28)8-7-9-22(23)29/h6-9,14,18-19,33H,4-5,10-13,15-17H2,1-3H3/b14-6-,30-26-.

What are the key properties of [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate?

[(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate has a molecular weight of 552.57 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-hydroxyhex-3-en-2-yl] 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-ethylpiperidine-1-carboximidothioate is sourced from PubChem (CID 155237859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).