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

C19H19ClN6O4 — CID 10342685

IUPAC(E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine
SMILESC[C@]1(N2CCN(/N=C/c3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H19ClN6O4/c1-19(12-23-11-17(26(27)28)22-18(23)30-19)24-4-6-25(7-5-24)21-10-15-9-13-8-14(20)2-3-16(13)29-15/h2-3,8-11H,4-7,12H2,1H3/b21-10+/t19-/m1/s1
InChIKeyXMTMHZRIDYVRTH-VZBSEDMKSA-N
MW430.85 g/mol
LogP2.95
Rot. Bonds4

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

(E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine (PubChem CID 10342685) has the molecular formula C19H19ClN6O4 and a molecular weight of 430.85 g/mol. Its IUPAC name is (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine
PubChem CID10342685
Molecular FormulaC19H19ClN6O4
Molecular Weight430.85 g/mol
Exact Mass430.12
IUPAC Name(E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine
SMILESC[C@]1(N2CCN(/N=C/c3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H19ClN6O4/c1-19(12-23-11-17(26(27)28)22-18(23)30-19)24-4-6-25(7-5-24)21-10-15-9-13-8-14(20)2-3-16(13)29-15/h2-3,8-11H,4-7,12H2,1H3/b21-10+/t19-/m1/s1
InChIKeyXMTMHZRIDYVRTH-VZBSEDMKSA-N
XLogP2.95
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.95
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 (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine (CID 10342685) is (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine is C[C@]1(N2CCN(/N=C/c3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine?
The InChIKey is XMTMHZRIDYVRTH-VZBSEDMKSA-N. The full InChI is InChI=1S/C19H19ClN6O4/c1-19(12-23-11-17(26(27)28)22-18(23)30-19)24-4-6-25(7-5-24)21-10-15-9-13-8-14(20)2-3-16(13)29-15/h2-3,8-11H,4-7,12H2,1H3/b21-10+/t19-/m1/s1.
What are the key properties of (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine?
(E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine has a molecular weight of 430.85 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-1-benzofuran-2-yl)-N-[4-[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]piperazin-1-yl]methanimine is sourced from PubChem (CID 10342685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).