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

C18H16Cl2N4OS2 — CID 1096286

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)n1
InChIInChI=1S/C18H16Cl2N4OS2/c1-10-5-11(2)23-18(22-10)26-9-16(25)24-17-21-8-13(27-17)6-12-3-4-14(19)15(20)7-12/h3-5,7-8H,6,9H2,1-2H3,(H,21,24,25)
InChIKeyLYOHICMRPDFTTK-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.18
Rot. Bonds6

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

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 1096286) has the molecular formula C18H16Cl2N4OS2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID1096286
Molecular FormulaC18H16Cl2N4OS2
Molecular Weight439.39 g/mol
Exact Mass438.01
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)n1
InChIInChI=1S/C18H16Cl2N4OS2/c1-10-5-11(2)23-18(22-10)26-9-16(25)24-17-21-8-13(27-17)6-12-3-4-14(19)15(20)7-12/h3-5,7-8H,6,9H2,1-2H3,(H,21,24,25)
InChIKeyLYOHICMRPDFTTK-UHFFFAOYSA-N
XLogP5.18
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 1096286) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)n1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LYOHICMRPDFTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS2/c1-10-5-11(2)23-18(22-10)26-9-16(25)24-17-21-8-13(27-17)6-12-3-4-14(19)15(20)7-12/h3-5,7-8H,6,9H2,1-2H3,(H,21,24,25).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 439.39 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1096286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).