(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C24H23BrClN5O2 — CID 127050236

About (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 127050236) has the molecular formula C24H23BrClN5O2 and a molecular weight of 528.84 g/mol. Its IUPAC name is (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 127050236
• Molecular Formula: C24H23BrClN5O2
• Molecular Weight: 528.84 g/mol
• Exact Mass: 527.07
• IUPAC Name: (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)no1
• InChI: InChI=1S/C24H22BrN5O2.ClH/c25-19-8-3-15(4-9-19)14-31-20-10-7-16-12-18(6-5-17(16)13-20)22-28-23(32-29-22)21-2-1-11-30(21)24(26)27;/h3-10,12-13,21H,1-2,11,14H2,(H3,26,27);1H/t21-;/m0./s1
• InChIKey: SDTVHPBDFSSENC-BOXHHOBZSA-N
• XLogP: 5.68
• TPSA: 101.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.84
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 127050236) is (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)no1.

What is the InChIKey of (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is SDTVHPBDFSSENC-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H22BrN5O2.ClH/c25-19-8-3-15(4-9-19)14-31-20-10-7-16-12-18(6-5-17(16)13-20)22-28-23(32-29-22)21-2-1-11-30(21)24(26)27;/h3-10,12-13,21H,1-2,11,14H2,(H3,26,27);1H/t21-;/m0./s1.

What are the key properties of (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 528.84 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 127050236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).