3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C31H32Cl2N4O6S — CID 134532969

About 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 134532969) has the molecular formula C31H32Cl2N4O6S and a molecular weight of 659.59 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 134532969
• Molecular Formula: C31H32Cl2N4O6S
• Molecular Weight: 659.59 g/mol
• Exact Mass: 658.14
• IUPAC Name: 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: O=C(NS(=O)(=O)C1CC1)c1cccc(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1
• InChI: InChI=1S/C31H32Cl2N4O6S/c32-25-5-2-6-26(33)27(25)28-24(29(43-35-28)17-7-8-17)16-42-22-14-20-9-10-21(15-22)37(20)31(39)34-19-4-1-3-18(13-19)30(38)36-44(40,41)23-11-12-23/h1-6,13,17,20-23H,7-12,14-16H2,(H,34,39)(H,36,38)
• InChIKey: JWUMDZVOXBFOOY-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 134532969) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(NS(=O)(=O)C1CC1)c1cccc(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1.

What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is JWUMDZVOXBFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N4O6S/c32-25-5-2-6-26(33)27(25)28-24(29(43-35-28)17-7-8-17)16-42-22-14-20-9-10-21(15-22)37(20)31(39)34-19-4-1-3-18(13-19)30(38)36-44(40,41)23-11-12-23/h1-6,13,17,20-23H,7-12,14-16H2,(H,34,39)(H,36,38).

What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 659.59 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-N-[3-(cyclopropylsulfonylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 134532969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).