(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C21H25N5O2 — CID 121266278

IUPAC(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(C)C)ccc3c2)no1
InChIInChI=1S/C21H25N5O2/c1-13(2)12-27-17-8-7-14-10-16(6-5-15(14)11-17)19-24-20(28-25-19)18-4-3-9-26(18)21(22)23/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H3,22,23)/t18-/m0/s1
InChIKeyIQTWOJCRKKHHJR-SFHVURJKSA-N
MW379.46 g/mol
LogP3.95
Rot. Bonds5

About (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 121266278) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID121266278
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(C)C)ccc3c2)no1
InChIInChI=1S/C21H25N5O2/c1-13(2)12-27-17-8-7-14-10-16(6-5-15(14)11-17)19-24-20(28-25-19)18-4-3-9-26(18)21(22)23/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H3,22,23)/t18-/m0/s1
InChIKeyIQTWOJCRKKHHJR-SFHVURJKSA-N
XLogP3.95
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.95
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'}

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Related Compounds

(2S)-N'-hydroxy-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981528
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127050236
2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763539
(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 127052703
2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 127052413
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145378581
(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155544217
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790
(2S)-2-[3-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 121266278) is (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(C)C)ccc3c2)no1.
What is the InChIKey of (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is IQTWOJCRKKHHJR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)12-27-17-8-7-14-10-16(6-5-15(14)11-17)19-24-20(28-25-19)18-4-3-9-26(18)21(22)23/h5-8,10-11,13,18H,3-4,9,12H2,1-2H3,(H3,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 379.46 g/mol, XLogP of 3.95, 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-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 121266278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).