N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine

C21H21F3N6O4 — CID 71205525

IUPACN-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine
SMILESCc1c(F)cc2oc(C=NN3CCN(CC4(C)Cn5cc([N+](=O)[O-])nc5O4)CC3)c(F)c2c1F
InChIInChI=1S/C21H21F3N6O4/c1-12-13(22)7-14-17(18(12)23)19(24)15(33-14)8-25-29-5-3-27(4-6-29)10-21(2)11-28-9-16(30(31)32)26-20(28)34-21/h7-9H,3-6,10-11H2,1-2H3
InChIKeyGPDTUVCVXGFXJD-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.07
Rot. Bonds5

About N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine

N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine (PubChem CID 71205525) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine
PubChem CID71205525
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC NameN-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine
SMILESCc1c(F)cc2oc(C=NN3CCN(CC4(C)Cn5cc([N+](=O)[O-])nc5O4)CC3)c(F)c2c1F
InChIInChI=1S/C21H21F3N6O4/c1-12-13(22)7-14-17(18(12)23)19(24)15(33-14)8-25-29-5-3-27(4-6-29)10-21(2)11-28-9-16(30(31)32)26-20(28)34-21/h7-9H,3-6,10-11H2,1-2H3
InChIKeyGPDTUVCVXGFXJD-UHFFFAOYSA-N
XLogP3.07
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine?
The IUPAC name of N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine (CID 71205525) is N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine.
What is the SMILES notation for N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine?
The canonical SMILES for N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine is Cc1c(F)cc2oc(C=NN3CCN(CC4(C)Cn5cc([N+](=O)[O-])nc5O4)CC3)c(F)c2c1F.
What is the InChIKey of N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine?
The InChIKey is GPDTUVCVXGFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-12-13(22)7-14-17(18(12)23)19(24)15(33-14)8-25-29-5-3-27(4-6-29)10-21(2)11-28-9-16(30(31)32)26-20(28)34-21/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine?
N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine has a molecular weight of 478.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]-1-(3,4,6-trifluoro-5-methyl-1-benzofuran-2-yl)methanimine is sourced from PubChem (CID 71205525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).