[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

C21H24N6O4 — CID 86934630

IUPAC[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(CN2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)oc1C
InChIInChI=1S/C21H24N6O4/c1-14-15(2)31-19(23-14)13-25-8-10-26(11-9-25)17-5-4-16(12-18(17)27(29)30)20(28)21-22-6-7-24(21)3/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXESSSHFRHCROSI-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.49
Rot. Bonds6

About [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone

[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (PubChem CID 86934630) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
PubChem CID86934630
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(CN2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)oc1C
InChIInChI=1S/C21H24N6O4/c1-14-15(2)31-19(23-14)13-25-8-10-26(11-9-25)17-5-4-16(12-18(17)27(29)30)20(28)21-22-6-7-24(21)3/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXESSSHFRHCROSI-UHFFFAOYSA-N
XLogP2.49
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
CID 133301816
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133300627
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133310911
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
N-cyclopropyl-4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 133342739
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 24651736
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone (CID 86934630) is [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is Cc1nc(CN2CCN(c3ccc(C(=O)c4nccn4C)cc3[N+](=O)[O-])CC2)oc1C.
What is the InChIKey of [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is XESSSHFRHCROSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-14-15(2)31-19(23-14)13-25-8-10-26(11-9-25)17-5-4-16(12-18(17)27(29)30)20(28)21-22-6-7-24(21)3/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone?
[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 424.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 86934630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).