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

C22H20N6O6 — CID 90667492

IUPACN-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nnc(Nc3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20N6O6/c1-31-17-11-14(12-18(32-2)19(17)33-3)24-20-16(5-4-10-23-20)21-26-27-22(34-21)25-13-6-8-15(9-7-13)28(29)30/h4-12H,1-3H3,(H,23,24)(H,25,27)
InChIKeyOUIQUCXVAIVAAG-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.55
Rot. Bonds9

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

N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 90667492) has the molecular formula C22H20N6O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID90667492
Molecular FormulaC22H20N6O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC NameN-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2ncccc2-c2nnc(Nc3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20N6O6/c1-31-17-11-14(12-18(32-2)19(17)33-3)24-20-16(5-4-10-23-20)21-26-27-22(34-21)25-13-6-8-15(9-7-13)28(29)30/h4-12H,1-3H3,(H,23,24)(H,25,27)
InChIKeyOUIQUCXVAIVAAG-UHFFFAOYSA-N
XLogP4.55
TPSA146.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(3,4-dimethoxyphenyl)-5-{2-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-1,3,4-oxadiazol-2-amine
CID 23644894
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 11258149
N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11373593
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 44408195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 44408197
3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 44408202
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 44408215
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 44408281
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(4-fluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 44408282
5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-amine
CID 44408372
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 44408383
N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(benzo[d][1,3]dioxol-5-ylmethylamino)pyridin-3-yl)-1,3,4-oxadiazol-2-amine
CID 53324303

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 90667492) is N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is COc1cc(Nc2ncccc2-c2nnc(Nc3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OC.
What is the InChIKey of N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is OUIQUCXVAIVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6/c1-31-17-11-14(12-18(32-2)19(17)33-3)24-20-16(5-4-10-23-20)21-26-27-22(34-21)25-13-6-8-15(9-7-13)28(29)30/h4-12H,1-3H3,(H,23,24)(H,25,27).
What are the key properties of N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 464.44 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 90667492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).