3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine

C28H32BrN3O2 — CID 145056535

IUPAC3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
SMILESC=C(C)N.CCCC[C@H](C)c1nc(-c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)no1
InChIInChI=1S/C25H25BrN2O2.C3H7N/c1-3-4-6-17(2)25-27-24(28-30-25)21-10-9-20-15-23(12-11-19(20)14-21)29-16-18-7-5-8-22(26)13-18;1-3(2)4/h5,7-15,17H,3-4,6,16H2,1-2H3;1,4H2,2H3/t17-;/m0./s1
InChIKeyWWWLMZIVDDHTGQ-LMOVPXPDSA-N
MW522.49 g/mol
LogP8.00
Rot. Bonds8

About 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine

3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine (PubChem CID 145056535) has the molecular formula C28H32BrN3O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine.

Molecular Properties

Compound Name3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
PubChem CID145056535
Molecular FormulaC28H32BrN3O2
Molecular Weight522.49 g/mol
Exact Mass521.17
IUPAC Name3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
SMILESC=C(C)N.CCCC[C@H](C)c1nc(-c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)no1
InChIInChI=1S/C25H25BrN2O2.C3H7N/c1-3-4-6-17(2)25-27-24(28-30-25)21-10-9-20-15-23(12-11-19(20)14-21)29-16-18-7-5-8-22(26)13-18;1-3(2)4/h5,7-15,17H,3-4,6,16H2,1-2H3;1,4H2,2H3/t17-;/m0./s1
InChIKeyWWWLMZIVDDHTGQ-LMOVPXPDSA-N
XLogP8.00
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
5-hexan-2-yl-3-[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-1,2,4-oxadiazole
CID 145056816
5-hexan-2-yl-3-[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazole;2-methylbutanimidamide
CID 145056874
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42578611
(1S)-1-[3-(6-butoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-1-amine
CID 145378560
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539968
2-bromo-6-[(3-bromophenyl)methoxy]naphthalene
CID 7786828
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine?
The IUPAC name of 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine (CID 145056535) is 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine.
What is the SMILES notation for 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine?
The canonical SMILES for 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine is C=C(C)N.CCCC[C@H](C)c1nc(-c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)no1.
What is the InChIKey of 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine?
The InChIKey is WWWLMZIVDDHTGQ-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H25BrN2O2.C3H7N/c1-3-4-6-17(2)25-27-24(28-30-25)21-10-9-20-15-23(12-11-19(20)14-21)29-16-18-7-5-8-22(26)13-18;1-3(2)4/h5,7-15,17H,3-4,6,16H2,1-2H3;1,4H2,2H3/t17-;/m0./s1.
What are the key properties of 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine?
3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine has a molecular weight of 522.49 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine is sourced from PubChem (CID 145056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).