2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

C18H22N2O4S2 — CID 121150397

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-13(2)26(22,23)16-5-3-14(4-6-16)11-17(21)20-9-7-15(12-20)24-18-19-8-10-25-18/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3
InChIKeyXYIMCTBUHALPJS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.55
Rot. Bonds6

About 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (PubChem CID 121150397) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
PubChem CID121150397
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3nccs3)C2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-13(2)26(22,23)16-5-3-14(4-6-16)11-17(21)20-9-7-15(12-20)24-18-19-8-10-25-18/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3
InChIKeyXYIMCTBUHALPJS-UHFFFAOYSA-N
XLogP2.55
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150602
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
1-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 71798870
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
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122268139
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296
2-(4-propan-2-ylsulfonylphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566081
2-(4-methylphenoxy)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150572
3-(4-propoxyphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150439
2,5-dimethyl-N-[2-oxo-2-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150404

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone (CID 121150397) is 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC(Oc3nccs3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
The InChIKey is XYIMCTBUHALPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13(2)26(22,23)16-5-3-14(4-6-16)11-17(21)20-9-7-15(12-20)24-18-19-8-10-25-18/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121150397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).