N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

C22H21N5O3 — CID 23644894

IUPACN-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-28-19-8-6-16(14-20(19)29-2)25-22-27-26-21(30-22)17-4-3-11-24-18(17)7-5-15-9-12-23-13-10-15/h3-4,6,8-14H,5,7H2,1-2H3,(H,25,27)
InChIKeyZZYCYTFKFSOZMZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.07
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644894) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644894
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC
InChIInChI=1S/C22H21N5O3/c1-28-19-8-6-16(14-20(19)29-2)25-22-27-26-21(30-22)17-4-3-11-24-18(17)7-5-15-9-12-23-13-10-15/h3-4,6,8-14H,5,7H2,1-2H3,(H,25,27)
InChIKeyZZYCYTFKFSOZMZ-UHFFFAOYSA-N
XLogP4.07
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 23644894) is N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is COc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZZYCYTFKFSOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-28-19-8-6-16(14-20(19)29-2)25-22-27-26-21(30-22)17-4-3-11-24-18(17)7-5-15-9-12-23-13-10-15/h3-4,6,8-14H,5,7H2,1-2H3,(H,25,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 403.44 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).