N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

C25H22BrClN2O2S — CID 155565061

IUPACN-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H22BrClN2O2S/c1-25(2,3)23(30)29-24-28-14-21(32-24)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30)
InChIKeyJDGHGUUTMZWNRJ-UHFFFAOYSA-N
MW529.89 g/mol
LogP7.87
Rot. Bonds5

About N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 155565061) has the molecular formula C25H22BrClN2O2S and a molecular weight of 529.89 g/mol. Its IUPAC name is N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID155565061
Molecular FormulaC25H22BrClN2O2S
Molecular Weight529.89 g/mol
Exact Mass528.03
IUPAC NameN-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C25H22BrClN2O2S/c1-25(2,3)23(30)29-24-28-14-21(32-24)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30)
InChIKeyJDGHGUUTMZWNRJ-UHFFFAOYSA-N
XLogP7.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide (CID 155565061) is N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncc(C(Oc2ccc3cc(Br)ccc3c2)c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is JDGHGUUTMZWNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O2S/c1-25(2,3)23(30)29-24-28-14-21(32-24)22(15-5-9-19(27)10-6-15)31-20-11-7-16-12-18(26)8-4-17(16)13-20/h4-14,22H,1-3H3,(H,28,29,30).
What are the key properties of N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 529.89 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-bromonaphthalen-2-yl)oxy-(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).