2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide

C22H25N5O2 — CID 59587513

IUPAC2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(C)c1-c1nc(C(N)=O)c(Nc2ccc(N3CCNCC3)cc2)o1
InChIInChI=1S/C22H25N5O2/c1-14-4-3-5-15(2)18(14)21-26-19(20(23)28)22(29-21)25-16-6-8-17(9-7-16)27-12-10-24-11-13-27/h3-9,24-25H,10-13H2,1-2H3,(H2,23,28)
InChIKeyKDAFMVVNGSGPHS-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.21
Rot. Bonds5

About 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide

2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide (PubChem CID 59587513) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
PubChem CID59587513
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(C)c1-c1nc(C(N)=O)c(Nc2ccc(N3CCNCC3)cc2)o1
InChIInChI=1S/C22H25N5O2/c1-14-4-3-5-15(2)18(14)21-26-19(20(23)28)22(29-21)25-16-6-8-17(9-7-16)27-12-10-24-11-13-27/h3-9,24-25H,10-13H2,1-2H3,(H2,23,28)
InChIKeyKDAFMVVNGSGPHS-UHFFFAOYSA-N
XLogP3.21
TPSA96.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluorophenyl)-5-(3-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 59587658
2-(2,6-difluorophenyl)-5-[4-(3-oxopiperazin-1-yl)anilino]-1,3-oxazole-4-carboxamide
CID 59587595
2-(2-chloro-6-fluorophenyl)-5-(4-piperidin-1-ylanilino)-1,3-oxazole-4-carboxamide
CID 147644204
5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine
CID 142331047
5-(dimethylamino)-3-(4-piperazin-1-ylanilino)pyrazine-2-carboxamide
CID 167334977
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
2-(2,6-difluorophenyl)-5-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamoyl]anilino]-1,3-oxazole-4-carboxamide
CID 59587374
5-(4-piperazin-1-ylphenyl)-2-(pyridin-3-ylamino)-1,3-oxazole-4-carboxamide
CID 59587463
5-(4-methylsulfinylanilino)-2-(2,4,6-trifluorophenyl)-1,3-oxazole-4-carboxamide
CID 146529958
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44562721
6-bromo-5-methyl-N-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 141037384
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide (CID 59587513) is 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide is Cc1cccc(C)c1-c1nc(C(N)=O)c(Nc2ccc(N3CCNCC3)cc2)o1.
What is the InChIKey of 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide?
The InChIKey is KDAFMVVNGSGPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14-4-3-5-15(2)18(14)21-26-19(20(23)28)22(29-21)25-16-6-8-17(9-7-16)27-12-10-24-11-13-27/h3-9,24-25H,10-13H2,1-2H3,(H2,23,28).
What are the key properties of 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide?
2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-5-(4-piperazin-1-ylanilino)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59587513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).