N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

C22H21N5O4 — CID 90667490

IUPACN-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nnc(Nc3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-28-17-12-15(13-18(29-2)19(17)30-3)24-20-16(10-7-11-23-20)21-26-27-22(31-21)25-14-8-5-4-6-9-14/h4-13H,1-3H3,(H,23,24)(H,25,27)
InChIKeyNYGCCPQSZLWLSA-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.64
Rot. Bonds8

About N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 90667490) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID90667490
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nnc(Nc3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-28-17-12-15(13-18(29-2)19(17)30-3)24-20-16(10-7-11-23-20)21-26-27-22(31-21)25-14-8-5-4-6-9-14/h4-13H,1-3H3,(H,23,24)(H,25,27)
InChIKeyNYGCCPQSZLWLSA-UHFFFAOYSA-N
XLogP4.64
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 90667490) is N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is COc1cc(Nc2ncccc2-c2nnc(Nc3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is NYGCCPQSZLWLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-28-17-12-15(13-18(29-2)19(17)30-3)24-20-16(10-7-11-23-20)21-26-27-22(31-21)25-14-8-5-4-6-9-14/h4-13H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 419.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 90667490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).