4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one

C21H26ClN5O4 — CID 23081535

IUPAC4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC1(CN2CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H26ClN5O4/c1-21(15-26-13-18(27(29)30)23-20(26)31-21)14-24-9-11-25(12-10-24)19(28)4-2-3-16-5-7-17(22)8-6-16/h5-8,13H,2-4,9-12,14-15H2,1H3
InChIKeyGGRISQXYICHWDJ-UHFFFAOYSA-N
MW447.92 g/mol
LogP2.76
Rot. Bonds7

About 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one

4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 23081535) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID23081535
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC1(CN2CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H26ClN5O4/c1-21(15-26-13-18(27(29)30)23-20(26)31-21)14-24-9-11-25(12-10-24)19(28)4-2-3-16-5-7-17(22)8-6-16/h5-8,13H,2-4,9-12,14-15H2,1H3
InChIKeyGGRISQXYICHWDJ-UHFFFAOYSA-N
XLogP2.76
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one (CID 23081535) is 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one is CC1(CN2CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is GGRISQXYICHWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-21(15-26-13-18(27(29)30)23-20(26)31-21)14-24-9-11-25(12-10-24)19(28)4-2-3-16-5-7-17(22)8-6-16/h5-8,13H,2-4,9-12,14-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 447.92 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 23081535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).