N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C18H17Cl2N3O2S — CID 2805103

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H17Cl2N3O2S/c1-9-13(15(23-25-9)14-10(19)6-5-7-11(14)20)16(24)22-17-21-12(8-26-17)18(2,3)4/h5-8H,1-4H3,(H,21,22,24)
InChIKeyFEKPFFIUOJOHMQ-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.96
Rot. Bonds3

About N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2805103) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2805103
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H17Cl2N3O2S/c1-9-13(15(23-25-9)14-10(19)6-5-7-11(14)20)16(24)22-17-21-12(8-26-17)18(2,3)4/h5-8H,1-4H3,(H,21,22,24)
InChIKeyFEKPFFIUOJOHMQ-UHFFFAOYSA-N
XLogP5.96
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 2805103) is N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FEKPFFIUOJOHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c1-9-13(15(23-25-9)14-10(19)6-5-7-11(14)20)16(24)22-17-21-12(8-26-17)18(2,3)4/h5-8H,1-4H3,(H,21,22,24).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 410.33 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2805103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).