methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate

C31H34Cl2F2N4O4S — CID 142320499

About methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate (PubChem CID 142320499) has the molecular formula C31H34Cl2F2N4O4S and a molecular weight of 667.61 g/mol. Its IUPAC name is methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 142320499
• Molecular Formula: C31H34Cl2F2N4O4S
• Molecular Weight: 667.61 g/mol
• Exact Mass: 666.16
• IUPAC Name: methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate
• SMILES: CCC1CC(NCc2c(C3C(Cl)=CC=CC3Cl)noc2C2CC2)CC(C)N1c1nc2c(OC(F)F)cc(C(=O)OC)cc2s1
• InChI: InChI=1S/C31H34Cl2F2N4O4S/c1-4-19-13-18(36-14-20-26(38-43-28(20)16-8-9-16)25-21(32)6-5-7-22(25)33)10-15(2)39(19)31-37-27-23(42-30(34)35)11-17(29(40)41-3)12-24(27)44-31/h5-7,11-12,15-16,18-19,21,25,30,36H,4,8-10,13-14H2,1-3H3
• InChIKey: DOGJGDHWBGMBCD-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.61
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate (CID 142320499) is methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is CCC1CC(NCc2c(C3C(Cl)=CC=CC3Cl)noc2C2CC2)CC(C)N1c1nc2c(OC(F)F)cc(C(=O)OC)cc2s1.

What is the InChIKey of methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?

The InChIKey is DOGJGDHWBGMBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2F2N4O4S/c1-4-19-13-18(36-14-20-26(38-43-28(20)16-8-9-16)25-21(32)6-5-7-22(25)33)10-15(2)39(19)31-37-27-23(42-30(34)35)11-17(29(40)41-3)12-24(27)44-31/h5-7,11-12,15-16,18-19,21,25,30,36H,4,8-10,13-14H2,1-3H3.

What are the key properties of methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate?

methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate has a molecular weight of 667.61 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-2,4-dien-1-yl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-4-(difluoromethoxy)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 142320499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).