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

C25H26ClN5O2 — CID 127049938

IUPAC(2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(C)cc4)ccc3c2)no1
InChIInChI=1S/C25H25N5O2.ClH/c1-16-4-6-17(7-5-16)15-31-21-11-10-18-13-20(9-8-19(18)14-21)23-28-24(32-29-23)22-3-2-12-30(22)25(26)27;/h4-11,13-14,22H,2-3,12,15H2,1H3,(H3,26,27);1H/t22-;/m0./s1
InChIKeyABLTXIFMAIMEHM-FTBISJDPSA-N
MW463.97 g/mol
LogP5.23
Rot. Bonds5

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

(2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 127049938) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID127049938
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name(2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(C)cc4)ccc3c2)no1
InChIInChI=1S/C25H25N5O2.ClH/c1-16-4-6-17(7-5-16)15-31-21-11-10-18-13-20(9-8-19(18)14-21)23-28-24(32-29-23)22-3-2-12-30(22)25(26)27;/h4-11,13-14,22H,2-3,12,15H2,1H3,(H3,26,27);1H/t22-;/m0./s1
InChIKeyABLTXIFMAIMEHM-FTBISJDPSA-N
XLogP5.23
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 127049938) is (2S)-2-[3-[6-[(4-methylphenyl)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-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[6-[(4-methylphenyl)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(C)cc4)ccc3c2)no1.
What is the InChIKey of (2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is ABLTXIFMAIMEHM-FTBISJDPSA-N. The full InChI is InChI=1S/C25H25N5O2.ClH/c1-16-4-6-17(7-5-16)15-31-21-11-10-18-13-20(9-8-19(18)14-21)23-28-24(32-29-23)22-3-2-12-30(22)25(26)27;/h4-11,13-14,22H,2-3,12,15H2,1H3,(H3,26,27);1H/t22-;/m0./s1.
What are the key properties of (2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 463.97 g/mol, XLogP of 5.23, 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-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 127049938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).