3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide

C16H18ClFN4O2 — CID 2334883

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NN1CCN(C)CC1
InChIInChI=1S/C16H18ClFN4O2/c1-10-13(16(23)19-22-8-6-21(2)7-9-22)15(20-24-10)14-11(17)4-3-5-12(14)18/h3-5H,6-9H2,1-2H3,(H,19,23)
InChIKeyDUNVVUUFAIFJDB-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.33
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide (PubChem CID 2334883) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
PubChem CID2334883
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NN1CCN(C)CC1
InChIInChI=1S/C16H18ClFN4O2/c1-10-13(16(23)19-22-8-6-21(2)7-9-22)15(20-24-10)14-11(17)4-3-5-12(14)18/h3-5H,6-9H2,1-2H3,(H,19,23)
InChIKeyDUNVVUUFAIFJDB-UHFFFAOYSA-N
XLogP2.33
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide (CID 2334883) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NN1CCN(C)CC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is DUNVVUUFAIFJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-10-13(16(23)19-22-8-6-21(2)7-9-22)15(20-24-10)14-11(17)4-3-5-12(14)18/h3-5H,6-9H2,1-2H3,(H,19,23).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 352.80 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2334883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).