N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide

C22H30N4OS — CID 110278136

IUPACN-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1cc(N2CC(C)CC(C)C2)ncn1
InChIInChI=1S/C22H30N4OS/c1-4-25(14-19-8-6-5-7-9-19)22(27)15-28-21-11-20(23-16-24-21)26-12-17(2)10-18(3)13-26/h5-9,11,16-18H,4,10,12-15H2,1-3H3
InChIKeyZJLFNSUGJOOJQN-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.10
Rot. Bonds7

About N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide

N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide (PubChem CID 110278136) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
PubChem CID110278136
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1cc(N2CC(C)CC(C)C2)ncn1
InChIInChI=1S/C22H30N4OS/c1-4-25(14-19-8-6-5-7-9-19)22(27)15-28-21-11-20(23-16-24-21)26-12-17(2)10-18(3)13-26/h5-9,11,16-18H,4,10,12-15H2,1-3H3
InChIKeyZJLFNSUGJOOJQN-UHFFFAOYSA-N
XLogP4.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetohydrazide
CID 110277663
2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 95093231
N-benzyl-N-ethyl-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007805
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-(3,5-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093252
N-(3,4-dimethoxyphenyl)-2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093249
2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 95093302
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
N-benzyl-N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18141119
N-benzyl-N-ethyl-1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]imidazole-4-carboxamide
CID 53171948
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 2361989

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide (CID 110278136) is N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CSc1cc(N2CC(C)CC(C)C2)ncn1.
What is the InChIKey of N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The InChIKey is ZJLFNSUGJOOJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-4-25(14-19-8-6-5-7-9-19)22(27)15-28-21-11-20(23-16-24-21)26-12-17(2)10-18(3)13-26/h5-9,11,16-18H,4,10,12-15H2,1-3H3.
What are the key properties of N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide has a molecular weight of 398.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 110278136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).