5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

C27H26N4O2 — CID 58095640

About 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 58095640) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 58095640
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
• SMILES: Nc1nnc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)o1
• InChI: InChI=1S/C27H26N4O2/c28-26-31-30-25(33-26)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)32-17-23-3-1-2-14-29-23/h1-3,5-6,8-14,18,22H,4,7,15-17H2,(H2,28,31)/t18?,22-,27+/m1/s1
• InChIKey: GLPPFGJTRQFMLA-SSHKLNTLSA-N
• XLogP: 5.40
• TPSA: 87.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?

The IUPAC name of 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (CID 58095640) is 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?

The canonical SMILES for 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)o1.

What is the InChIKey of 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?

The InChIKey is GLPPFGJTRQFMLA-SSHKLNTLSA-N. The full InChI is InChI=1S/C27H26N4O2/c28-26-31-30-25(33-26)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)32-17-23-3-1-2-14-29-23/h1-3,5-6,8-14,18,22H,4,7,15-17H2,(H2,28,31)/t18?,22-,27+/m1/s1.

What are the key properties of 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?

5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 438.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 58095640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).