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

C20H25ClN4O2S — CID 53136680

IUPACN-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cc(N3CC(C)CC(C)C3)ncn2)cc1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-13-6-14(2)10-25(9-13)18-8-20(23-12-22-18)28-11-19(26)24-15-4-5-17(27-3)16(21)7-15/h4-5,7-8,12-14H,6,9-11H2,1-3H3,(H,24,26)
InChIKeyOQPYJRZYRPYPCE-UHFFFAOYSA-N
MW420.97 g/mol
LogP4.35
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide (PubChem CID 53136680) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
PubChem CID53136680
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2cc(N3CC(C)CC(C)C3)ncn2)cc1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-13-6-14(2)10-25(9-13)18-8-20(23-12-22-18)28-11-19(26)24-15-4-5-17(27-3)16(21)7-15/h4-5,7-8,12-14H,6,9-11H2,1-3H3,(H,24,26)
InChIKeyOQPYJRZYRPYPCE-UHFFFAOYSA-N
XLogP4.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 50841248
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093252
N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136669
2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
N-(5-chloro-2-methoxyphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093195
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302
N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide
CID 71802605
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108501193
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide (CID 53136680) is N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2cc(N3CC(C)CC(C)C3)ncn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is OQPYJRZYRPYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-13-6-14(2)10-25(9-13)18-8-20(23-12-22-18)28-11-19(26)24-15-4-5-17(27-3)16(21)7-15/h4-5,7-8,12-14H,6,9-11H2,1-3H3,(H,24,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide?
N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 420.97 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53136680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).