2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C24H32N4O6 — CID 67274591

IUPAC2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(N3CCC(CO[C@@H]4CCCCO4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C24H32N4O6/c1-24(16-27-14-21(28(29)30)25-23(27)34-24)17-33-20-7-5-19(6-8-20)26-11-9-18(10-12-26)15-32-22-4-2-3-13-31-22/h5-8,14,18,22H,2-4,9-13,15-17H2,1H3/t22-,24?/m1/s1
InChIKeyHAYBWUWQMZZANA-LETIRJCYSA-N
MW472.54 g/mol
LogP3.78
Rot. Bonds8

About 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 67274591) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID67274591
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(N3CCC(CO[C@@H]4CCCCO4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C24H32N4O6/c1-24(16-27-14-21(28(29)30)25-23(27)34-24)17-33-20-7-5-19(6-8-20)26-11-9-18(10-12-26)15-32-22-4-2-3-13-31-22/h5-8,14,18,22H,2-4,9-13,15-17H2,1H3/t22-,24?/m1/s1
InChIKeyHAYBWUWQMZZANA-LETIRJCYSA-N
XLogP3.78
TPSA101.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 67274591) is 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is CC1(COc2ccc(N3CCC(CO[C@@H]4CCCCO4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is HAYBWUWQMZZANA-LETIRJCYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-24(16-27-14-21(28(29)30)25-23(27)34-24)17-33-20-7-5-19(6-8-20)26-11-9-18(10-12-26)15-32-22-4-2-3-13-31-22/h5-8,14,18,22H,2-4,9-13,15-17H2,1H3/t22-,24?/m1/s1.
What are the key properties of 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 472.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2-[[4-[4-[[(2R)-oxan-2-yl]oxymethyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 67274591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).