(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

C22H26ClN5O3 — CID 158892656

IUPAC(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
SMILESCc1ccc(COc2ccc(-c3noc([C@@H]4[C@@H](O)CC[N+]4=C(N)N)n3)cc2C)cc1.[Cl-]
InChIInChI=1S/C22H25N5O3.ClH/c1-13-3-5-15(6-4-13)12-29-18-8-7-16(11-14(18)2)20-25-21(30-26-20)19-17(28)9-10-27(19)22(23)24;/h3-8,11,17,19,28H,9-10,12H2,1-2H3,(H3,23,24);1H/t17-,19-;/m0./s1
InChIKeyQEGDGBXPXBNNBK-QQTWVUFVSA-N
MW443.94 g/mol
LogP-0.97
Rot. Bonds5

About (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

(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 (PubChem CID 158892656) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158892656
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name(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
SMILESCc1ccc(COc2ccc(-c3noc([C@@H]4[C@@H](O)CC[N+]4=C(N)N)n3)cc2C)cc1.[Cl-]
InChIInChI=1S/C22H25N5O3.ClH/c1-13-3-5-15(6-4-13)12-29-18-8-7-16(11-14(18)2)20-25-21(30-26-20)19-17(28)9-10-27(19)22(23)24;/h3-8,11,17,19,28H,9-10,12H2,1-2H3,(H3,23,24);1H/t17-,19-;/m0./s1
InChIKeyQEGDGBXPXBNNBK-QQTWVUFVSA-N
XLogP-0.97
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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
[(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
[(2S)-2-[3-[6-(4-methoxybutoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 121256814
[(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-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine chloride
CID 131965168
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 42851473
[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 140927087
(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
CID 145056872
5-(4-fluorophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 83287470
[(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
(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155544217
[(3R)-3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 154661021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(COc2ccc(-c3noc([C@@H]4[C@@H](O)CC[N+]4=C(N)N)n3)cc2C)cc1.[Cl-].
What is the InChIKey of (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?
The InChIKey is QEGDGBXPXBNNBK-QQTWVUFVSA-N. The full InChI is InChI=1S/C22H25N5O3.ClH/c1-13-3-5-15(6-4-13)12-29-18-8-7-16(11-14(18)2)20-25-21(30-26-20)19-17(28)9-10-27(19)22(23)24;/h3-8,11,17,19,28H,9-10,12H2,1-2H3,(H3,23,24);1H/t17-,19-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 443.94 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158892656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).