N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C22H21N3O2S2 — CID 155547376

IUPACN-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-14-12-15(2)24-22(23-14)28-13-21(27)25-18-6-10-20(11-7-18)29-19-8-4-17(5-9-19)16(3)26/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyBABHYZDMSZJOHH-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.18
Rot. Bonds7

About N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 155547376) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID155547376
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC NameN-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCC(=O)c1ccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-14-12-15(2)24-22(23-14)28-13-21(27)25-18-6-10-20(11-7-18)29-19-8-4-17(5-9-19)16(3)26/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyBABHYZDMSZJOHH-UHFFFAOYSA-N
XLogP5.18
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
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-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 155547376) is N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is CC(=O)c1ccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is BABHYZDMSZJOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-14-12-15(2)24-22(23-14)28-13-21(27)25-18-6-10-20(11-7-18)29-19-8-4-17(5-9-19)16(3)26/h4-12H,13H2,1-3H3,(H,25,27).
What are the key properties of N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 423.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylphenyl)sulfanylphenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 155547376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).