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

C24H25N5O — CID 23644873

IUPACN-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C24H25N5O/c1-24(2,3)19-6-8-20(9-7-19)27-23-29-28-22(30-23)21-12-15-26-16-18(21)5-4-17-10-13-25-14-11-17/h6-16H,4-5H2,1-3H3,(H,27,29)
InChIKeyMOCKQKDQDVVDFH-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.35
Rot. Bonds6

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

N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644873) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644873
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC NameN-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C24H25N5O/c1-24(2,3)19-6-8-20(9-7-19)27-23-29-28-22(30-23)21-12-15-26-16-18(21)5-4-17-10-13-25-14-11-17/h6-16H,4-5H2,1-3H3,(H,27,29)
InChIKeyMOCKQKDQDVVDFH-UHFFFAOYSA-N
XLogP5.35
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 23644873) is N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine is CC(C)(C)c1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is MOCKQKDQDVVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-24(2,3)19-6-8-20(9-7-19)27-23-29-28-22(30-23)21-12-15-26-16-18(21)5-4-17-10-13-25-14-11-17/h6-16H,4-5H2,1-3H3,(H,27,29).
What are the key properties of N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 399.50 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).