N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide

C20H21ClN4OS2 — CID 127026916

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C20H21ClN4OS2/c1-3-15-10-16(4-2)24-20(23-15)27-12-18(26)25-19-22-11-17(28-19)9-13-5-7-14(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25,26)
InChIKeyUJQFJPJYZBQMHG-UHFFFAOYSA-N
MW433.00 g/mol
LogP5.03
Rot. Bonds8

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 127026916) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID127026916
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide
SMILESCCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C20H21ClN4OS2/c1-3-15-10-16(4-2)24-20(23-15)27-12-18(26)25-19-22-11-17(28-19)9-13-5-7-14(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25,26)
InChIKeyUJQFJPJYZBQMHG-UHFFFAOYSA-N
XLogP5.03
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide (CID 127026916) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide is CCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)n1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is UJQFJPJYZBQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS2/c1-3-15-10-16(4-2)24-20(23-15)27-12-18(26)25-19-22-11-17(28-19)9-13-5-7-14(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25,26).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 433.00 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-diethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 127026916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).