[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride

C22H28ClN5O3 — CID 121256814

IUPAC[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
SMILESCOCCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.[Cl-]
InChIInChI=1S/C22H27N5O3.ClH/c1-28-11-2-3-12-29-18-9-8-15-13-17(7-6-16(15)14-18)20-25-21(30-26-20)19-5-4-10-27(19)22(23)24;/h6-9,13-14,19H,2-5,10-12H2,1H3,(H3,23,24);1H/t19-;/m0./s1
InChIKeyWTVYCEQQLSZCLS-FYZYNONXSA-N
MW445.95 g/mol
LogP-0.18
Rot. Bonds8

About [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride

[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (PubChem CID 121256814) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride.

Molecular Properties

Compound Name[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
PubChem CID121256814
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
SMILESCOCCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.[Cl-]
InChIInChI=1S/C22H27N5O3.ClH/c1-28-11-2-3-12-29-18-9-8-15-13-17(7-6-16(15)14-18)20-25-21(30-26-20)19-5-4-10-27(19)22(23)24;/h6-9,13-14,19H,2-5,10-12H2,1H3,(H3,23,24);1H/t19-;/m0./s1
InChIKeyWTVYCEQQLSZCLS-FYZYNONXSA-N
XLogP-0.18
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
[(2S)-2-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965191
[(2S)-2-[3-[6-[(4-phenylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 121256929
trans-(1S,2S)-2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-ol
CID 159219508
[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 140927087
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
[(2S)-2-[3-[4-[(Z)-hept-3-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine;2,2,2-trifluoroacetate
CID 121256670
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
3-[4-(2-methoxyethoxy)phenyl]-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 95314954
2,2,2-trifluoroacetate;[(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965276
(2S,3S)-1-(diaminomethylidene)-2-[3-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
CID 158892656
(2S,3S)-1-(diaminomethylidene)-2-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-methylphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
CID 158000657

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?
The IUPAC name of [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride (CID 121256814) is [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride.
What is the SMILES notation for [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?
The canonical SMILES for [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is COCCCCOc1ccc2cc(-c3noc([C@@H]4CCC[N+]4=C(N)N)n3)ccc2c1.[Cl-].
What is the InChIKey of [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?
The InChIKey is WTVYCEQQLSZCLS-FYZYNONXSA-N. The full InChI is InChI=1S/C22H27N5O3.ClH/c1-28-11-2-3-12-29-18-9-8-15-13-17(7-6-16(15)14-18)20-25-21(30-26-20)19-5-4-10-27(19)22(23)24;/h6-9,13-14,19H,2-5,10-12H2,1H3,(H3,23,24);1H/t19-;/m0./s1.
What are the key properties of [(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride?
[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride has a molecular weight of 445.95 g/mol, XLogP of -0.18, 8 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-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride is sourced from PubChem (CID 121256814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).