[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone

C21H18Cl2N4O4 — CID 167694311

IUPAC[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone
SMILESO=C(c1nocc1[N+](=O)[O-])N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2N4O4/c22-16-5-1-14(2-6-16)20(15-3-7-17(23)8-4-15)25-9-11-26(12-10-25)21(28)19-18(27(29)30)13-31-24-19/h1-8,13,20H,9-12H2
InChIKeyLHLXMZPFXJCCLG-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.44
Rot. Bonds5

About [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone

[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 167694311) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID167694311
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone
SMILESO=C(c1nocc1[N+](=O)[O-])N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H18Cl2N4O4/c22-16-5-1-14(2-6-16)20(15-3-7-17(23)8-4-15)25-9-11-26(12-10-25)21(28)19-18(27(29)30)13-31-24-19/h1-8,13,20H,9-12H2
InChIKeyLHLXMZPFXJCCLG-UHFFFAOYSA-N
XLogP4.44
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 167100448
[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium
CID 172569074
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625
4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline
CID 86055139
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17233989
4-(5-chloro-2-nitrophenyl)-1,2-oxazole-3-carboxylic acid
CID 150693049
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 46705012
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 166403271
methyl 2-(4-chlorophenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]acetate
CID 46604586

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone (CID 167694311) is [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone is O=C(c1nocc1[N+](=O)[O-])N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is LHLXMZPFXJCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c22-16-5-1-14(2-6-16)20(15-3-7-17(23)8-4-15)25-9-11-26(12-10-25)21(28)19-18(27(29)30)13-31-24-19/h1-8,13,20H,9-12H2.
What are the key properties of [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone?
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 461.31 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 167694311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).