3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide

C27H30Cl2N4O3 — CID 11663710

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)cc1
InChIInChI=1S/C27H30Cl2N4O3/c1-3-32(4-2)19-13-11-18(12-14-19)30-27(35)25-22(15-17-33-16-6-5-10-23(33)34)36-31-26(25)24-20(28)8-7-9-21(24)29/h7-9,11-14H,3-6,10,15-17H2,1-2H3,(H,30,35)
InChIKeyRVQAINUYUARQMA-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.30
Rot. Bonds9

About 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 11663710) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
PubChem CID11663710
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)cc1
InChIInChI=1S/C27H30Cl2N4O3/c1-3-32(4-2)19-13-11-18(12-14-19)30-27(35)25-22(15-17-33-16-6-5-10-23(33)34)36-31-26(25)24-20(28)8-7-9-21(24)29/h7-9,11-14H,3-6,10,15-17H2,1-2H3,(H,30,35)
InChIKeyRVQAINUYUARQMA-UHFFFAOYSA-N
XLogP6.30
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nucleozin
CID 2863945
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-methylpiperazinyl ketone
CID 798832
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
1-{[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl]carbonyl}indoline
CID 1160933
3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
3-(2-chlorophenyl)-N-cycloheptyl-5-methyl-1,2-oxazole-4-carboxamide
CID 707574
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
Azepan-1-yl-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanone
CID 717954
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-N,5-dimethyl-4-isoxazolecarboxamide
CID 2813901

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide (CID 11663710) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCN2CCCCC2=O)cc1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is RVQAINUYUARQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-3-32(4-2)19-13-11-18(12-14-19)30-27(35)25-22(15-17-33-16-6-5-10-23(33)34)36-31-26(25)24-20(28)8-7-9-21(24)29/h7-9,11-14H,3-6,10,15-17H2,1-2H3,(H,30,35).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 529.47 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11663710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).