[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C16H15IN4O5 — CID 55866995

IUPAC[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3I)CC2)on1
InChIInChI=1S/C16H15IN4O5/c1-10-8-14(26-18-10)16(23)20-6-4-19(5-7-20)15(22)12-9-11(21(24)25)2-3-13(12)17/h2-3,8-9H,4-7H2,1H3
InChIKeyWMGAGDZKQNJFSW-UHFFFAOYSA-N
MW470.22 g/mol
LogP2.09
Rot. Bonds3

About [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 55866995) has the molecular formula C16H15IN4O5 and a molecular weight of 470.22 g/mol. Its IUPAC name is [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID55866995
Molecular FormulaC16H15IN4O5
Molecular Weight470.22 g/mol
Exact Mass470.01
IUPAC Name[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3I)CC2)on1
InChIInChI=1S/C16H15IN4O5/c1-10-8-14(26-18-10)16(23)20-6-4-19(5-7-20)15(22)12-9-11(21(24)25)2-3-13(12)17/h2-3,8-9H,4-7H2,1H3
InChIKeyWMGAGDZKQNJFSW-UHFFFAOYSA-N
XLogP2.09
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
CID 106812725
(3,5-dimethylphenyl)-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32517272
(4-hydroxy-4-methylpiperidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 80707380
methyl 4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxylate
CID 78904854
2-iodo-5-nitrobenzoic acid
CID 3848745
furan-3-yl-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 32532619
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
CID 87017671

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 55866995) is [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3I)CC2)on1.
What is the InChIKey of [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is WMGAGDZKQNJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O5/c1-10-8-14(26-18-10)16(23)20-6-4-19(5-7-20)15(22)12-9-11(21(24)25)2-3-13(12)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 470.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 55866995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).