N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide

C23H26ClFN4OS2 — CID 67996457

IUPACN-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide
SMILESCSc1nccc(-c2sc(C(C)(C)C)nc2-c2cc(F)cc(NC(=O)C(C)(C)C)c2Cl)n1
InChIInChI=1S/C23H26ClFN4OS2/c1-22(2,3)19(30)27-15-11-12(25)10-13(16(15)24)17-18(32-20(29-17)23(4,5)6)14-8-9-26-21(28-14)31-7/h8-11H,1-7H3,(H,27,30)
InChIKeyDOCDXNFECZAJJV-UHFFFAOYSA-N
MW493.07 g/mol
LogP7.06
Rot. Bonds4

About N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide

N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 67996457) has the molecular formula C23H26ClFN4OS2 and a molecular weight of 493.07 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID67996457
Molecular FormulaC23H26ClFN4OS2
Molecular Weight493.07 g/mol
Exact Mass492.12
IUPAC NameN-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide
SMILESCSc1nccc(-c2sc(C(C)(C)C)nc2-c2cc(F)cc(NC(=O)C(C)(C)C)c2Cl)n1
InChIInChI=1S/C23H26ClFN4OS2/c1-22(2,3)19(30)27-15-11-12(25)10-13(16(15)24)17-18(32-20(29-17)23(4,5)6)14-8-9-26-21(28-14)31-7/h8-11H,1-7H3,(H,27,30)
InChIKeyDOCDXNFECZAJJV-UHFFFAOYSA-N
XLogP7.06
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide (CID 67996457) is N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide is CSc1nccc(-c2sc(C(C)(C)C)nc2-c2cc(F)cc(NC(=O)C(C)(C)C)c2Cl)n1.
What is the InChIKey of N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is DOCDXNFECZAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4OS2/c1-22(2,3)19(30)27-15-11-12(25)10-13(16(15)24)17-18(32-20(29-17)23(4,5)6)14-8-9-26-21(28-14)31-7/h8-11H,1-7H3,(H,27,30).
What are the key properties of N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide?
N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 493.07 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 67996457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).