N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline

C23H30N4O2 — CID 167077782

IUPACN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
SMILESCC(C)(C)c1nc(CCCCCNc2cccc(-c3cc(C4CC4)no3)c2)no1
InChIInChI=1S/C23H30N4O2/c1-23(2,3)22-25-21(27-29-22)10-5-4-6-13-24-18-9-7-8-17(14-18)20-15-19(26-28-20)16-11-12-16/h7-9,14-16,24H,4-6,10-13H2,1-3H3
InChIKeyQIMRPVLJMHBQKB-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.72
Rot. Bonds9

About N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline

N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline (PubChem CID 167077782) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline.

Molecular Properties

Compound NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
PubChem CID167077782
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
SMILESCC(C)(C)c1nc(CCCCCNc2cccc(-c3cc(C4CC4)no3)c2)no1
InChIInChI=1S/C23H30N4O2/c1-23(2,3)22-25-21(27-29-22)10-5-4-6-13-24-18-9-7-8-17(14-18)20-15-19(26-28-20)16-11-12-16/h7-9,14-16,24H,4-6,10-13H2,1-3H3
InChIKeyQIMRPVLJMHBQKB-UHFFFAOYSA-N
XLogP5.72
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 154683602
N-[4-[3-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentylamino]phenyl]phenyl]methanesulfonamide
CID 166977321
N-[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pentyl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 155063225
3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
CID 166977158
3-(3-cyclopropyl-1,2-oxazol-5-yl)-N-[2-[4-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]-2-bicyclo[2.2.2]octanyl]ethyl]aniline
CID 167077870
N-[[4-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 155063258
N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-3-(4-methylsulfanylphenyl)aniline;ethene
CID 154683851
N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-3-(2-cyclopropyloxypyrimidin-4-yl)aniline;ethene
CID 154682979
3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene
CID 154683922
ethene;3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentyl]aniline
CID 154683572
N-hexyl-3-(1,3-oxazol-5-yl)aniline
CID 54865068
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline?
The IUPAC name of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline (CID 167077782) is N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline.
What is the SMILES notation for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline?
The canonical SMILES for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline is CC(C)(C)c1nc(CCCCCNc2cccc(-c3cc(C4CC4)no3)c2)no1.
What is the InChIKey of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline?
The InChIKey is QIMRPVLJMHBQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-23(2,3)22-25-21(27-29-22)10-5-4-6-13-24-18-9-7-8-17(14-18)20-15-19(26-28-20)16-11-12-16/h7-9,14-16,24H,4-6,10-13H2,1-3H3.
What are the key properties of N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline?
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline has a molecular weight of 394.52 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline is sourced from PubChem (CID 167077782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).