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

C27H26Cl2N4O3S — CID 134411198

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

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 134411198) has the molecular formula C27H26Cl2N4O3S and a molecular weight of 557.50 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 134411198
• Molecular Formula: C27H26Cl2N4O3S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
• InChI: InChI=1S/C27H26Cl2N4O3S/c1-32(14-18-24(31-36-25(18)15-5-6-15)23-19(28)3-2-4-20(23)29)17-9-11-33(12-10-17)27-30-21-8-7-16(26(34)35)13-22(21)37-27/h2-4,7-8,13,15,17H,5-6,9-12,14H2,1H3,(H,34,35)
• InChIKey: OXYZZSRAJFLECF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
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]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 134411198) is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-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]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1.

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

The InChIKey is OXYZZSRAJFLECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S/c1-32(14-18-24(31-36-25(18)15-5-6-15)23-19(28)3-2-4-20(23)29)17-9-11-33(12-10-17)27-30-21-8-7-16(26(34)35)13-22(21)37-27/h2-4,7-8,13,15,17H,5-6,9-12,14H2,1H3,(H,34,35).

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

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 557.50 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 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]methyl-methylamino]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 134411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).