2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

C32H32F3N5O5S2 — CID 134416957

About 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (PubChem CID 134416957) has the molecular formula C32H32F3N5O5S2 and a molecular weight of 687.77 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• PubChem CID: 134416957
• Molecular Formula: C32H32F3N5O5S2
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.18
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CC(NCc6c(-c7ccccc7OC(F)(F)F)noc6C6CC6)CC4C5)sc3c2)CC1
• InChI: InChI=1S/C32H32F3N5O5S2/c1-31(10-11-31)47(42,43)39-29(41)18-8-9-24-26(12-18)46-30(37-24)40-20-13-19(14-21(40)15-20)36-16-23-27(38-45-28(23)17-6-7-17)22-4-2-3-5-25(22)44-32(33,34)35/h2-5,8-9,12,17,19-21,36H,6-7,10-11,13-16H2,1H3,(H,39,41)
• InChIKey: QVQRLZLOEFPPKJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide (CID 134416957) is 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is CC1(S(=O)(=O)NC(=O)c2ccc3nc(N4C5CC(NCc6c(-c7ccccc7OC(F)(F)F)noc6C6CC6)CC4C5)sc3c2)CC1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

The InChIKey is QVQRLZLOEFPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O5S2/c1-31(10-11-31)47(42,43)39-29(41)18-8-9-24-26(12-18)46-30(37-24)40-20-13-19(14-21(40)15-20)36-16-23-27(38-45-28(23)17-6-7-17)22-4-2-3-5-25(22)44-32(33,34)35/h2-5,8-9,12,17,19-21,36H,6-7,10-11,13-16H2,1H3,(H,39,41).

What are the key properties of 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide?

2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 687.77 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylamino]-6-azabicyclo[3.1.1]heptan-6-yl]-N-(1-methylcyclopropyl)sulfonyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 134416957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).