2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

C21H19ClN4O2 — CID 170211632

IUPAC2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIInChI=1S/C21H19ClN4O2/c1-27-18-11-9-15(13-17(18)22)21-26-25-19(28-21)7-3-2-6-16-10-8-14-5-4-12-23-20(14)24-16/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyXAQZZXZUJHKJBU-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.91
Rot. Bonds7

About 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole

2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (PubChem CID 170211632) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
PubChem CID170211632
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl
InChIInChI=1S/C21H19ClN4O2/c1-27-18-11-9-15(13-17(18)22)21-26-25-19(28-21)7-3-2-6-16-10-8-14-5-4-12-23-20(14)24-16/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyXAQZZXZUJHKJBU-UHFFFAOYSA-N
XLogP4.91
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.91
H-Bond Donors ≤ 50
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-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}butyl)-4-(1,8-naphthyridin-2-yl)butanamide
CID 73755126
2-(4-{5-[3-Chloro-4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl}butyl)-1,8-naphthyridine
CID 71449523
2-[4-(1,8-Naphthyridin-2-yl)butyl]-5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 71454871
2-(4-Chlorophenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 71451317
3-Chloro-5-[6-chloro-2-fluoro-3-[[5-(2-methyl-1,8-naphthyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25131065
2-(4-Fluoro-3-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole
CID 170211633
2-(4-Methoxyphenyl)-5-[2-(trifluoromethyl)-1,8-naphthyridin-3-yl]-1,3,4-oxadiazole
CID 11824856
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylquinoline-4-carboxamide
CID 11215016
3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 49842067
4-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl]butanoic acid
CID 49842068
ethyl 4-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl]butanoate
CID 67284768
ethyl 3-[4-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl]propanoate
CID 67289471

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole (CID 170211632) is 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
The InChIKey is XAQZZXZUJHKJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-27-18-11-9-15(13-17(18)22)21-26-25-19(28-21)7-3-2-6-16-10-8-14-5-4-12-23-20(14)24-16/h4-5,8-13H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole?
2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole has a molecular weight of 394.86 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-5-[4-(1,8-naphthyridin-2-yl)butyl]-1,3,4-oxadiazole is sourced from PubChem (CID 170211632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).