2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide

C21H26N4O4S — CID 92639444

IUPAC2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](c2ncc(C(=O)NC)c(C)n2)C1
InChIInChI=1S/C21H26N4O4S/c1-4-30(28,29)18-10-6-5-9-16(18)21(27)25-11-7-8-15(13-25)19-23-12-17(14(2)24-19)20(26)22-3/h5-6,9-10,12,15H,4,7-8,11,13H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyYPXSAZKOZQWUCS-HNNXBMFYSA-N
MW430.53 g/mol
LogP1.96
Rot. Bonds5

About 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide

2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide (PubChem CID 92639444) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
PubChem CID92639444
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](c2ncc(C(=O)NC)c(C)n2)C1
InChIInChI=1S/C21H26N4O4S/c1-4-30(28,29)18-10-6-5-9-16(18)21(27)25-11-7-8-15(13-25)19-23-12-17(14(2)24-19)20(26)22-3/h5-6,9-10,12,15H,4,7-8,11,13H2,1-3H3,(H,22,26)/t15-/m0/s1
InChIKeyYPXSAZKOZQWUCS-HNNXBMFYSA-N
XLogP1.96
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-methyl-2-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639417
2-[(3S)-1-acetylpiperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639808
(2-ethylsulfonylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 136578600
4-methyl-2-[(3S)-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-phenylpyrimidine-5-carboxamide
CID 92639790
N-benzyl-4-methyl-2-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110248006
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400
N-benzyl-2-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 95806068
4-methyl-N-phenyl-2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639795
4-methyl-N-phenyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110084678
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 129361147
N,N-diethyl-4-methyl-2-[1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 132779233

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide (CID 92639444) is 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide is CCS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H](c2ncc(C(=O)NC)c(C)n2)C1.
What is the InChIKey of 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide?
The InChIKey is YPXSAZKOZQWUCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-30(28,29)18-10-6-5-9-16(18)21(27)25-11-7-8-15(13-25)19-23-12-17(14(2)24-19)20(26)22-3/h5-6,9-10,12,15H,4,7-8,11,13H2,1-3H3,(H,22,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide?
2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).