1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C22H29N3O4S — CID 122268139

IUPAC1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1cnc(OC2CCCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)nc1
InChIInChI=1S/C22H29N3O4S/c1-4-17-13-23-22(24-14-17)29-19-6-5-11-25(15-19)21(26)12-18-7-9-20(10-8-18)30(27,28)16(2)3/h7-10,13-14,16,19H,4-6,11-12,15H2,1-3H3
InChIKeyKOBHTGUZNTWODE-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.83
Rot. Bonds7

About 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 122268139) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID122268139
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCCc1cnc(OC2CCCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)nc1
InChIInChI=1S/C22H29N3O4S/c1-4-17-13-23-22(24-14-17)29-19-6-5-11-25(15-19)21(26)12-18-7-9-20(10-8-18)30(27,28)16(2)3/h7-10,13-14,16,19H,4-6,11-12,15H2,1-3H3
InChIKeyKOBHTGUZNTWODE-UHFFFAOYSA-N
XLogP2.83
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122268217
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 122268077
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 122268086
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 122267952
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
2-(4-tert-butylphenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122267235
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 124892590
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 121017707
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150397
3-(5-ethylpyrimidin-2-yl)oxy-N-pentan-3-ylpiperidine-1-carboxamide
CID 122268315

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 122268139) is 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CCc1cnc(OC2CCCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)nc1.
What is the InChIKey of 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is KOBHTGUZNTWODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-17-13-23-22(24-14-17)29-19-6-5-11-25(15-19)21(26)12-18-7-9-20(10-8-18)30(27,28)16(2)3/h7-10,13-14,16,19H,4-6,11-12,15H2,1-3H3.
What are the key properties of 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 431.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 122268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).