5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one

C22H28ClN5O4 — CID 23081430

IUPAC5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one
SMILESCC1(CN2CCN(C(=O)CCCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H28ClN5O4/c1-22(16-27-14-19(28(30)31)24-21(27)32-22)15-25-10-12-26(13-11-25)20(29)5-3-2-4-17-6-8-18(23)9-7-17/h6-9,14H,2-5,10-13,15-16H2,1H3
InChIKeyPDOCCYICOGRBFP-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.15
Rot. Bonds8

About 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one

5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one (PubChem CID 23081430) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one
PubChem CID23081430
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Name5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one
SMILESCC1(CN2CCN(C(=O)CCCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H28ClN5O4/c1-22(16-27-14-19(28(30)31)24-21(27)32-22)15-25-10-12-26(13-11-25)20(29)5-3-2-4-17-6-8-18(23)9-7-17/h6-9,14H,2-5,10-13,15-16H2,1H3
InChIKeyPDOCCYICOGRBFP-UHFFFAOYSA-N
XLogP3.15
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one (CID 23081430) is 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one is CC1(CN2CCN(C(=O)CCCCc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one?
The InChIKey is PDOCCYICOGRBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-22(16-27-14-19(28(30)31)24-21(27)32-22)15-25-10-12-26(13-11-25)20(29)5-3-2-4-17-6-8-18(23)9-7-17/h6-9,14H,2-5,10-13,15-16H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one?
5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one has a molecular weight of 461.95 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 23081430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).