N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide

C21H28N4O3S — CID 110278183

IUPACN-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)c(OC)c1
InChIInChI=1S/C21H28N4O3S/c1-14-9-15(2)12-25(11-14)19-7-8-22-21(24-19)29-13-20(26)23-17-6-5-16(27-3)10-18(17)28-4/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,23,26)
InChIKeyOOOQCEZSQLCCBS-UHFFFAOYSA-N
MW416.55 g/mol
LogP3.71
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide

N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 110278183) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID110278183
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)c(OC)c1
InChIInChI=1S/C21H28N4O3S/c1-14-9-15(2)12-25(11-14)19-7-8-22-21(24-19)29-13-20(26)23-17-6-5-16(27-3)10-18(17)28-4/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,23,26)
InChIKeyOOOQCEZSQLCCBS-UHFFFAOYSA-N
XLogP3.71
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 110278190
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 110278185
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 16832896
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
N-(2,4-dimethoxyphenyl)-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919448
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136680
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide (CID 110278183) is N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is OOOQCEZSQLCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14-9-15(2)12-25(11-14)19-7-8-22-21(24-19)29-13-20(26)23-17-6-5-16(27-3)10-18(17)28-4/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,23,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 416.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 110278183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).