3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide

C18H22Cl2N4O2 — CID 119391714

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H22Cl2N4O2/c1-12-15(17(23-26-12)16-13(19)4-2-5-14(16)20)18(25)22-6-3-9-24-10-7-21-8-11-24/h2,4-5,21H,3,6-11H2,1H3,(H,22,25)
InChIKeyKQPCDNTVLPUEDB-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.98
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide (PubChem CID 119391714) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide
PubChem CID119391714
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCNCC1
InChIInChI=1S/C18H22Cl2N4O2/c1-12-15(17(23-26-12)16-13(19)4-2-5-14(16)20)18(25)22-6-3-9-24-10-7-21-8-11-24/h2,4-5,21H,3,6-11H2,1H3,(H,22,25)
InChIKeyKQPCDNTVLPUEDB-UHFFFAOYSA-N
XLogP2.98
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-N-[2-[4-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4576801
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
3-(2-chlorophenyl)-5-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-carboxamide
CID 42224430
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-pyrazol-1-ylpropyl)-1,2-oxazole-4-carboxamide
CID 37392691
2,6-dichloro-N-(2-piperazin-1-ylethyl)benzamide
CID 43422024
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
3-(2-chlorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 656333
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
N-(azepan-1-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2726141

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide (CID 119391714) is 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCNCC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide?
The InChIKey is KQPCDNTVLPUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c1-12-15(17(23-26-12)16-13(19)4-2-5-14(16)20)18(25)22-6-3-9-24-10-7-21-8-11-24/h2,4-5,21H,3,6-11H2,1H3,(H,22,25).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide has a molecular weight of 397.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N-(3-piperazin-1-ylpropyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 119391714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).