N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide

C19H19Cl2N5OS2 — CID 88546377

IUPACN-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide
SMILESCSc1nccc(-c2sc(N)nc2-c2cc(Cl)cc(NC(=O)C(C)(C)C)c2Cl)n1
InChIInChI=1S/C19H19Cl2N5OS2/c1-19(2,3)16(27)24-12-8-9(20)7-10(13(12)21)14-15(29-17(22)26-14)11-5-6-23-18(25-11)28-4/h5-8H,1-4H3,(H2,22,26)(H,24,27)
InChIKeyDMWZVGCMNAQAPU-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.86
Rot. Bonds4

About N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide

N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide (PubChem CID 88546377) has the molecular formula C19H19Cl2N5OS2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide
PubChem CID88546377
Molecular FormulaC19H19Cl2N5OS2
Molecular Weight468.44 g/mol
Exact Mass467.04
IUPAC NameN-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide
SMILESCSc1nccc(-c2sc(N)nc2-c2cc(Cl)cc(NC(=O)C(C)(C)C)c2Cl)n1
InChIInChI=1S/C19H19Cl2N5OS2/c1-19(2,3)16(27)24-12-8-9(20)7-10(13(12)21)14-15(29-17(22)26-14)11-5-6-23-18(25-11)28-4/h5-8H,1-4H3,(H2,22,26)(H,24,27)
InChIKeyDMWZVGCMNAQAPU-UHFFFAOYSA-N
XLogP5.86
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide (CID 88546377) is N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide is CSc1nccc(-c2sc(N)nc2-c2cc(Cl)cc(NC(=O)C(C)(C)C)c2Cl)n1.
What is the InChIKey of N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide?
The InChIKey is DMWZVGCMNAQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5OS2/c1-19(2,3)16(27)24-12-8-9(20)7-10(13(12)21)14-15(29-17(22)26-14)11-5-6-23-18(25-11)28-4/h5-8H,1-4H3,(H2,22,26)(H,24,27).
What are the key properties of N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide?
N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide has a molecular weight of 468.44 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2,5-dichlorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 88546377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).