3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide

C31H30F4N4O2S — CID 166977338

About 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide

3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166977338) has the molecular formula C31H30F4N4O2S and a molecular weight of 598.67 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 166977338
• Molecular Formula: C31H30F4N4O2S
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.20
• IUPAC Name: 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cc1nc2ccc(-c3cccc(N(CCCCCc4noc(C5(C(F)(F)F)CC5)n4)C(=O)C45CC(F)(C4)C5)c3)cc2s1
• InChI: InChI=1S/C31H30F4N4O2S/c1-19-36-23-10-9-21(15-24(23)42-19)20-6-5-7-22(14-20)39(27(40)28-16-29(32,17-28)18-28)13-4-2-3-8-25-37-26(41-38-25)30(11-12-30)31(33,34)35/h5-7,9-10,14-15H,2-4,8,11-13,16-18H2,1H3
• InChIKey: HIFKTYNBBVRIAE-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 166977338) is 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide is Cc1nc2ccc(-c3cccc(N(CCCCCc4noc(C5(C(F)(F)F)CC5)n4)C(=O)C45CC(F)(C4)C5)c3)cc2s1.

What is the InChIKey of 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is HIFKTYNBBVRIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2S/c1-19-36-23-10-9-21(15-24(23)42-19)20-6-5-7-22(14-20)39(27(40)28-16-29(32,17-28)18-28)13-4-2-3-8-25-37-26(41-38-25)30(11-12-30)31(33,34)35/h5-7,9-10,14-15H,2-4,8,11-13,16-18H2,1H3.

What are the key properties of 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166977338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).