ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate

C28H27ClFN3O4S — CID 57389847

About ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 57389847) has the molecular formula C28H27ClFN3O4S and a molecular weight of 556.06 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 57389847
• Molecular Formula: C28H27ClFN3O4S
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.14
• IUPAC Name: ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(N3CCC(OCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C28H27ClFN3O4S/c1-2-35-27(34)17-8-9-22-23(14-17)38-28(31-22)33-12-10-18(11-13-33)36-15-19-25(32-37-26(19)16-6-7-16)24-20(29)4-3-5-21(24)30/h3-5,8-9,14,16,18H,2,6-7,10-13,15H2,1H3
• InChIKey: WIBTWNLSAXBVFL-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 77.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate (CID 57389847) is ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3CCC(OCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is WIBTWNLSAXBVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S/c1-2-35-27(34)17-8-9-22-23(14-17)38-28(31-22)33-12-10-18(11-13-33)36-15-19-25(32-37-26(19)16-6-7-16)24-20(29)4-3-5-21(24)30/h3-5,8-9,14,16,18H,2,6-7,10-13,15H2,1H3.

What are the key properties of ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 556.06 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 57389847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).