5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

C20H22ClN3O3S — CID 24791636

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl
InChIInChI=1S/C20H22ClN3O3S/c1-11(2)20-23-14(10-28-20)8-22-19(25)17-7-16(27-24-17)9-26-15-5-12(3)18(21)13(4)6-15/h5-7,10-11H,8-9H2,1-4H3,(H,22,25)
InChIKeyHTBLUVZHCKTIQV-UHFFFAOYSA-N
MW419.93 g/mol
LogP5.03
Rot. Bonds7

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 24791636) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID24791636
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl
InChIInChI=1S/C20H22ClN3O3S/c1-11(2)20-23-14(10-28-20)8-22-19(25)17-7-16(27-24-17)9-26-15-5-12(3)18(21)13(4)6-15/h5-7,10-11H,8-9H2,1-4H3,(H,22,25)
InChIKeyHTBLUVZHCKTIQV-UHFFFAOYSA-N
XLogP5.03
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide (CID 24791636) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HTBLUVZHCKTIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-11(2)20-23-14(10-28-20)8-22-19(25)17-7-16(27-24-17)9-26-15-5-12(3)18(21)13(4)6-15/h5-7,10-11H,8-9H2,1-4H3,(H,22,25).
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 419.93 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24791636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).