(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide

C21H31N5O2 — CID 145056872

IUPAC(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H]1c1nc(-c2ccc(OCCCCCCCC)c(C)c2)no1
InChIInChI=1S/C21H31N5O2/c1-3-4-5-6-7-8-13-27-18-10-9-16(14-15(18)2)19-24-20(28-25-19)17-11-12-26(17)21(22)23/h9-10,14,17H,3-8,11-13H2,1-2H3,(H3,22,23)/t17-/m0/s1
InChIKeyXHTBZKVYHKEBLR-KRWDZBQOSA-N
MW385.51 g/mol
LogP4.42
Rot. Bonds10

About (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide

(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide (PubChem CID 145056872) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
PubChem CID145056872
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC[C@H]1c1nc(-c2ccc(OCCCCCCCC)c(C)c2)no1
InChIInChI=1S/C21H31N5O2/c1-3-4-5-6-7-8-13-27-18-10-9-16(14-15(18)2)19-24-20(28-25-19)17-11-12-26(17)21(22)23/h9-10,14,17H,3-8,11-13H2,1-2H3,(H3,22,23)/t17-/m0/s1
InChIKeyXHTBZKVYHKEBLR-KRWDZBQOSA-N
XLogP4.42
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981370
4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145056661
(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171924507
(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-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266278
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
(2S)-2-[3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155544217
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145378581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide (CID 145056872) is (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@H]1c1nc(-c2ccc(OCCCCCCCC)c(C)c2)no1.
What is the InChIKey of (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide?
The InChIKey is XHTBZKVYHKEBLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-3-4-5-6-7-8-13-27-18-10-9-16(14-15(18)2)19-24-20(28-25-19)17-11-12-26(17)21(22)23/h9-10,14,17H,3-8,11-13H2,1-2H3,(H3,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide?
(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide has a molecular weight of 385.51 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide is sourced from PubChem (CID 145056872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).