N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

C17H17N5O3 — CID 133318076

IUPACN-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
SMILESCC(C)c1noc(-c2ccnc(NCc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O3/c1-11(2)16-20-17(25-21-16)12-7-8-18-15(9-12)19-10-13-5-3-4-6-14(13)22(23)24/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyGOVIPHSKEXJYAB-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.78
Rot. Bonds6

About N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine (PubChem CID 133318076) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
PubChem CID133318076
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
SMILESCC(C)c1noc(-c2ccnc(NCc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O3/c1-11(2)16-20-17(25-21-16)12-7-8-18-15(9-12)19-10-13-5-3-4-6-14(13)22(23)24/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyGOVIPHSKEXJYAB-UHFFFAOYSA-N
XLogP3.78
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133317191
3-[[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]methyl]phenol
CID 167800163
2-methyl-N-[(2-nitrophenyl)methyl]pyrimidin-4-amine
CID 55112765
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133459006
N-(2-piperidin-1-ylethyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133316709
N-[2-(2,4-difluorophenyl)ethyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133322446
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 71871464
1-morpholin-4-yl-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 133383194
6-bromo-N-[(2-nitrophenyl)methyl]-2-propylpyrimidin-4-amine
CID 106194622
N-(1-cyclobutylethyl)-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 133417791
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The IUPAC name of N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine (CID 133318076) is N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine is CC(C)c1noc(-c2ccnc(NCc3ccccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
The InChIKey is GOVIPHSKEXJYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11(2)16-20-17(25-21-16)12-7-8-18-15(9-12)19-10-13-5-3-4-6-14(13)22(23)24/h3-9,11H,10H2,1-2H3,(H,18,19).
What are the key properties of N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine?
N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine has a molecular weight of 339.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 133318076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).