2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid

C30H32Cl2N4O3S — CID 142320169

About 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 142320169) has the molecular formula C30H32Cl2N4O3S and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 142320169
• Molecular Formula: C30H32Cl2N4O3S
• Molecular Weight: 599.58 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid
• SMILES: CCC1CC(NCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC(C)N1c1nc2ccc(C(=O)O)c(C)c2s1
• InChI: InChI=1S/C30H32Cl2N4O3S/c1-4-19-13-18(12-15(2)36(19)30-34-24-11-10-20(29(37)38)16(3)28(24)40-30)33-14-21-26(35-39-27(21)17-8-9-17)25-22(31)6-5-7-23(25)32/h5-7,10-11,15,17-19,33H,4,8-9,12-14H2,1-3H3,(H,37,38)
• InChIKey: MWQCRSUVUCUUAN-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid (CID 142320169) is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid is CCC1CC(NCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC(C)N1c1nc2ccc(C(=O)O)c(C)c2s1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is MWQCRSUVUCUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3S/c1-4-19-13-18(12-15(2)36(19)30-34-24-11-10-20(29(37)38)16(3)28(24)40-30)33-14-21-26(35-39-27(21)17-8-9-17)25-22(31)6-5-7-23(25)32/h5-7,10-11,15,17-19,33H,4,8-9,12-14H2,1-3H3,(H,37,38).

What are the key properties of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 599.58 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-2-ethyl-6-methylpiperidin-1-yl]-7-methyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 142320169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).