3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

C21H27Cl2N3O2 — CID 11618705

IUPAC3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C1CCC(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-8,14-15H,4-5,9-12H2,1-3H3,(H,24,27)
InChIKeyYHVDQBFBKGXKDA-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.34
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 11618705) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID11618705
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCN(CC)C1CCC(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1
InChIInChI=1S/C21H27Cl2N3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-8,14-15H,4-5,9-12H2,1-3H3,(H,24,27)
InChIKeyYHVDQBFBKGXKDA-UHFFFAOYSA-N
XLogP5.34
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 11618705) is 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is CCN(CC)C1CCC(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is YHVDQBFBKGXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-8,14-15H,4-5,9-12H2,1-3H3,(H,24,27).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 424.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-(diethylamino)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 11618705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).