3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

C19H21Cl2N7O2 — CID 167528015

IUPAC3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC(c2nnc(NCc3cn[nH]n3)o2)CC1
InChIInChI=1S/C19H21Cl2N7O2/c20-14-7-12(8-15(21)9-14)1-2-17(29)28-5-3-13(4-6-28)18-25-26-19(30-18)22-10-16-11-23-27-24-16/h7-9,11,13H,1-6,10H2,(H,22,26)(H,23,24,27)
InChIKeyOJQURNZDSXGKTE-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.45
Rot. Bonds7

About 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one

3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 167528015) has the molecular formula C19H21Cl2N7O2 and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID167528015
Molecular FormulaC19H21Cl2N7O2
Molecular Weight450.33 g/mol
Exact Mass449.11
IUPAC Name3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)cc(Cl)c1)N1CCC(c2nnc(NCc3cn[nH]n3)o2)CC1
InChIInChI=1S/C19H21Cl2N7O2/c20-14-7-12(8-15(21)9-14)1-2-17(29)28-5-3-13(4-6-28)18-25-26-19(30-18)22-10-16-11-23-27-24-16/h7-9,11,13H,1-6,10H2,(H,22,26)(H,23,24,27)
InChIKeyOJQURNZDSXGKTE-UHFFFAOYSA-N
XLogP3.45
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110618137
(3aR,8aS)-N-[2-(2H-triazol-4-yl)ethyl]-6-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxamide
CID 118568428
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 166250034
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-(2-phenyl-1,3-thiazol-4-yl)propan-1-one
CID 110612137
1-(4-chlorophenyl)-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 90539805
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
CID 90219006
1-(6-azaspiro[2.5]octan-6-yl)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethanone;fluorobenzene
CID 171632312
1-(6-azaspiro[2.5]octan-6-yl)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethanone;1H-indazole
CID 171632192
1-(6-azaspiro[2.5]octan-6-yl)-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethanone;4-(trifluoromethyl)-1H-pyrazole
CID 171632180
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 110618119
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110423701

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one (CID 167528015) is 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one is O=C(CCc1cc(Cl)cc(Cl)c1)N1CCC(c2nnc(NCc3cn[nH]n3)o2)CC1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OJQURNZDSXGKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O2/c20-14-7-12(8-15(21)9-14)1-2-17(29)28-5-3-13(4-6-28)18-25-26-19(30-18)22-10-16-11-23-27-24-16/h7-9,11,13H,1-6,10H2,(H,22,26)(H,23,24,27).
What are the key properties of 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one?
3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 450.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-1-[4-[5-(2H-triazol-4-ylmethylamino)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167528015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).