N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C21H28N4O3S — CID 95093252

IUPACN-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2cc(N3C[C@H](C)C[C@@H](C)C3)ncn2)cc(OC)c1
InChIInChI=1S/C21H28N4O3S/c1-14-5-15(2)11-25(10-14)19-9-21(23-13-22-19)29-12-20(26)24-16-6-17(27-3)8-18(7-16)28-4/h6-9,13-15H,5,10-12H2,1-4H3,(H,24,26)/t14-,15-/m1/s1
InChIKeyKPVURRQOGDEPIY-HUUCEWRRSA-N
MW416.55 g/mol
LogP3.71
Rot. Bonds7

About N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 95093252) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID95093252
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2cc(N3C[C@H](C)C[C@@H](C)C3)ncn2)cc(OC)c1
InChIInChI=1S/C21H28N4O3S/c1-14-5-15(2)11-25(10-14)19-9-21(23-13-22-19)29-12-20(26)24-16-6-17(27-3)8-18(7-16)28-4/h6-9,13-15H,5,10-12H2,1-4H3,(H,24,26)/t14-,15-/m1/s1
InChIKeyKPVURRQOGDEPIY-HUUCEWRRSA-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

Analyze N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093249
N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136680
2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136669
2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 95093231
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide
CID 50926828
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
N-(3-chloro-4-methoxyphenyl)-2-[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
N-(3-methylphenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53012098
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 110278183

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 95093252) is N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide is COc1cc(NC(=O)CSc2cc(N3C[C@H](C)C[C@@H](C)C3)ncn2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is KPVURRQOGDEPIY-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14-5-15(2)11-25(10-14)19-9-21(23-13-22-19)29-12-20(26)24-16-6-17(27-3)8-18(7-16)28-4/h6-9,13-15H,5,10-12H2,1-4H3,(H,24,26)/t14-,15-/m1/s1.
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-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-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 95093252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).