N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide

C21H24ClN3O4S — CID 23648671

IUPACN-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide
SMILESCC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)on3)s2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O4S/c1-11(2)20(26)24-13(5)18-9-16(25-29-18)19-10-23-21(30-19)28-17-7-6-14(8-15(17)22)27-12(3)4/h6-13H,1-5H3,(H,24,26)
InChIKeyKPPZRSXDLYDXSM-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.86
Rot. Bonds8

About N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide

N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide (PubChem CID 23648671) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide
PubChem CID23648671
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide
SMILESCC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)on3)s2)c(Cl)c1
InChIInChI=1S/C21H24ClN3O4S/c1-11(2)20(26)24-13(5)18-9-16(25-29-18)19-10-23-21(30-19)28-17-7-6-14(8-15(17)22)27-12(3)4/h6-13H,1-5H3,(H,24,26)
InChIKeyKPPZRSXDLYDXSM-UHFFFAOYSA-N
XLogP5.86
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide (CID 23648671) is N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide is CC(C)Oc1ccc(Oc2ncc(-c3cc(C(C)NC(=O)C(C)C)on3)s2)c(Cl)c1.
What is the InChIKey of N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide?
The InChIKey is KPPZRSXDLYDXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-11(2)20(26)24-13(5)18-9-16(25-29-18)19-10-23-21(30-19)28-17-7-6-14(8-15(17)22)27-12(3)4/h6-13H,1-5H3,(H,24,26).
What are the key properties of N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide?
N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide has a molecular weight of 449.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(2-chloro-4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 23648671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).