[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone

C20H26N6O4 — CID 69481643

IUPAC[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(CC3(C)Cn4cc([N+](=O)[O-])nc4O3)CC2)cc1
InChIInChI=1S/C20H26N6O4/c1-20(14-25-12-17(26(28)29)21-19(25)30-20)13-23-8-10-24(11-9-23)18(27)15-4-6-16(7-5-15)22(2)3/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyIULKQPPGNKVEPM-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.47
Rot. Bonds5

About [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone

[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 69481643) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID69481643
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(CC3(C)Cn4cc([N+](=O)[O-])nc4O3)CC2)cc1
InChIInChI=1S/C20H26N6O4/c1-20(14-25-12-17(26(28)29)21-19(25)30-20)13-23-8-10-24(11-9-23)18(27)15-4-6-16(7-5-15)22(2)3/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyIULKQPPGNKVEPM-UHFFFAOYSA-N
XLogP1.47
TPSA96.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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
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
(2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 172743539
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
CID 69480545
2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid
CID 89437161
2-ethyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 173498527
(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
2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10094880
(2S)-2-hexyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 155925321
(2S)-2-[[3-(4-fluorophenyl)-6,8-dihydro-5H-pyrido[4,3-e][1,2,4]triazin-7-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 155520667
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
(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
CID 23081519

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [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) is [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone is CN(C)c1ccc(C(=O)N2CCN(CC3(C)Cn4cc([N+](=O)[O-])nc4O3)CC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is IULKQPPGNKVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-20(14-25-12-17(26(28)29)21-19(25)30-20)13-23-8-10-24(11-9-23)18(27)15-4-6-16(7-5-15)22(2)3/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone?
[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 414.47 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69481643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).