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

C20H21ClN6O4 — CID 69480120

IUPAC1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine
SMILESC[C@]1(CN2CCN(N=Cc3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H21ClN6O4/c1-20(13-25-11-18(27(28)29)23-19(25)31-20)12-24-4-6-26(7-5-24)22-10-16-9-14-8-15(21)2-3-17(14)30-16/h2-3,8-11H,4-7,12-13H2,1H3/t20-/m0/s1
InChIKeyGCLWAJFSWVDEOD-FQEVSTJZSA-N
MW444.88 g/mol
LogP2.99
Rot. Bonds5

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

1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine (PubChem CID 69480120) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine
PubChem CID69480120
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine
SMILESC[C@]1(CN2CCN(N=Cc3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H21ClN6O4/c1-20(13-25-11-18(27(28)29)23-19(25)31-20)12-24-4-6-26(7-5-24)22-10-16-9-14-8-15(21)2-3-17(14)30-16/h2-3,8-11H,4-7,12-13H2,1H3/t20-/m0/s1
InChIKeyGCLWAJFSWVDEOD-FQEVSTJZSA-N
XLogP2.99
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.99
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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Related Compounds

(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
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
1-(4-chlorophenyl)-2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69482184
(4-chlorophenyl)-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanone
CID 69479376
(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 172743539
(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
2-[[4-[(4-chlorophenyl)methoxy]piperidin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 69481290
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
CID 69480545
(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 122460942
(2R)-2-[[4-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 142756664
3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 69481258
[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 69481643

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine (CID 69480120) is 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine is C[C@]1(CN2CCN(N=Cc3cc4cc(Cl)ccc4o3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine?
The InChIKey is GCLWAJFSWVDEOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-20(13-25-11-18(27(28)29)23-19(25)31-20)12-24-4-6-26(7-5-24)22-10-16-9-14-8-15(21)2-3-17(14)30-16/h2-3,8-11H,4-7,12-13H2,1H3/t20-/m0/s1.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine?
1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine has a molecular weight of 444.88 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-N-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 69480120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).