2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H28N4OS — CID 110278185

IUPAC2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C21H28N4OS/c1-15-4-6-18(7-5-15)11-23-20(26)14-27-21-22-9-8-19(24-21)25-12-16(2)10-17(3)13-25/h4-9,16-17H,10-14H2,1-3H3,(H,23,26)
InChIKeyMMEONXIHJGQIQV-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 110278185) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID110278185
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C21H28N4OS/c1-15-4-6-18(7-5-15)11-23-20(26)14-27-21-22-9-8-19(24-21)25-12-16(2)10-17(3)13-25/h4-9,16-17H,10-14H2,1-3H3,(H,23,26)
InChIKeyMMEONXIHJGQIQV-UHFFFAOYSA-N
XLogP3.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 110278190
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142274
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 110278183
2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142275
N-[(4-methylphenyl)methyl]-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595384
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 92651656
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843583
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 110278185) is 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nccc(N3CC(C)CC(C)C3)n2)cc1.
What is the InChIKey of 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is MMEONXIHJGQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-4-6-18(7-5-15)11-23-20(26)14-27-21-22-9-8-19(24-21)25-12-16(2)10-17(3)13-25/h4-9,16-17H,10-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 110278185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).