(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone

C26H29ClN4O4 — CID 167100448

IUPAC(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C(C)(C)C)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H29ClN4O4/c1-17-5-7-18(8-6-17)22(19-9-11-20(27)12-10-19)29-13-15-30(16-14-29)25(32)21-23(31(33)34)24(35-28-21)26(2,3)4/h5-12,22H,13-16H2,1-4H3
InChIKeyFGIBPYQYMCHGFE-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.39
Rot. Bonds5

About (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone

(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 167100448) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID167100448
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C(C)(C)C)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H29ClN4O4/c1-17-5-7-18(8-6-17)22(19-9-11-20(27)12-10-19)29-13-15-30(16-14-29)25(32)21-23(31(33)34)24(35-28-21)26(2,3)4/h5-12,22H,13-16H2,1-4H3
InChIKeyFGIBPYQYMCHGFE-UHFFFAOYSA-N
XLogP5.39
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.39
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'}

Analyze (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone
CID 167694311
[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium
CID 172569074
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 46705012
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 20864755
(2,6-dichlorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100045
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-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
4-[(R)-(4-chlorophenyl)-phenylmethyl]-N-(2-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 92768972
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone (CID 167100448) is (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C(C)(C)C)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is FGIBPYQYMCHGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-17-5-7-18(8-6-17)22(19-9-11-20(27)12-10-19)29-13-15-30(16-14-29)25(32)21-23(31(33)34)24(35-28-21)26(2,3)4/h5-12,22H,13-16H2,1-4H3.
What are the key properties of (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone?
(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 497.00 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 167100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).