methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate

C29H28Cl2N4O3S — CID 134416605

About methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate

methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 134416605) has the molecular formula C29H28Cl2N4O3S and a molecular weight of 583.54 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 134416605
• Molecular Formula: C29H28Cl2N4O3S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 582.13
• IUPAC Name: methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N3C4CC(N(C)Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)sc2c1
• InChI: InChI=1S/C29H28Cl2N4O3S/c1-34(14-20-26(33-38-27(20)15-6-7-15)25-21(30)4-3-5-22(25)31)17-11-18-13-19(12-17)35(18)29-32-23-9-8-16(28(36)37-2)10-24(23)39-29/h3-5,8-10,15,17-19H,6-7,11-14H2,1-2H3
• InChIKey: MSQBYYGLLZHWKV-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 71.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate (CID 134416605) is methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3C4CC(N(C)Cc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)sc2c1.

What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate?

The InChIKey is MSQBYYGLLZHWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3S/c1-34(14-20-26(33-38-27(20)15-6-7-15)25-21(30)4-3-5-22(25)31)17-11-18-13-19(12-17)35(18)29-32-23-9-8-16(28(36)37-2)10-24(23)39-29/h3-5,8-10,15,17-19H,6-7,11-14H2,1-2H3.

What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate?

methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 583.54 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 134416605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).