N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

C21H15FN4O3 — CID 53126793

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
SMILESFc1ccc(-c2noc(-c3ccc(NCc4ccc5c(c4)OCO5)nc3)n2)cc1
InChIInChI=1S/C21H15FN4O3/c22-16-5-2-14(3-6-16)20-25-21(29-26-20)15-4-8-19(24-11-15)23-10-13-1-7-17-18(9-13)28-12-27-17/h1-9,11H,10,12H2,(H,23,24)
InChIKeyQDHBHFXVWAEVRA-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine (PubChem CID 53126793) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
PubChem CID53126793
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
SMILESFc1ccc(-c2noc(-c3ccc(NCc4ccc5c(c4)OCO5)nc3)n2)cc1
InChIInChI=1S/C21H15FN4O3/c22-16-5-2-14(3-6-16)20-25-21(29-26-20)15-4-8-19(24-11-15)23-10-13-1-7-17-18(9-13)28-12-27-17/h1-9,11H,10,12H2,(H,23,24)
InChIKeyQDHBHFXVWAEVRA-UHFFFAOYSA-N
XLogP4.28
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 53126758
N-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 53037152
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyridin-2-amine
CID 53037257
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 110632199
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 28809507
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571
2-(1,3-benzodioxol-5-ylmethylamino)-5-(dimethylsulfamoylamino)pyridine
CID 113012557
2-amino-N-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]acetamide
CID 39179801

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine (CID 53126793) is N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine is Fc1ccc(-c2noc(-c3ccc(NCc4ccc5c(c4)OCO5)nc3)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The InChIKey is QDHBHFXVWAEVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c22-16-5-2-14(3-6-16)20-25-21(29-26-20)15-4-8-19(24-11-15)23-10-13-1-7-17-18(9-13)28-12-27-17/h1-9,11H,10,12H2,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine has a molecular weight of 390.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 53126793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).