2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide

C32H33Cl2N5O4S2 — CID 134411205

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134411205) has the molecular formula C32H33Cl2N5O4S2 and a molecular weight of 686.69 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 134411205
• Molecular Formula: C32H33Cl2N5O4S2
• Molecular Weight: 686.69 g/mol
• Exact Mass: 685.14
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
• SMILES: CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CC2CCC(C1)N2c1nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc2s1
• InChI: InChI=1S/C32H33Cl2N5O4S2/c1-38(16-23-29(36-43-30(23)17-5-6-17)28-24(33)3-2-4-25(28)34)21-14-19-8-9-20(15-21)39(19)32-35-26-12-7-18(13-27(26)44-32)31(40)37-45(41,42)22-10-11-22/h2-4,7,12-13,17,19-22H,5-6,8-11,14-16H2,1H3,(H,37,40)
• InChIKey: ZDNMEAUQSAXOQE-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide (CID 134411205) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide is CN(Cc1c(-c2c(Cl)cccc2Cl)noc1C1CC1)C1CC2CCC(C1)N2c1nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc2s1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide?

The InChIKey is ZDNMEAUQSAXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O4S2/c1-38(16-23-29(36-43-30(23)17-5-6-17)28-24(33)3-2-4-25(28)34)21-14-19-8-9-20(15-21)39(19)32-35-26-12-7-18(13-27(26)44-32)31(40)37-45(41,42)22-10-11-22/h2-4,7,12-13,17,19-22H,5-6,8-11,14-16H2,1H3,(H,37,40).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide?

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 686.69 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134411205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).