2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C20H23F2N3O3S2 — CID 58182311

IUPAC2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESO=C(CN1CCC(F)(F)CC1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C20H23F2N3O3S2/c21-20(22)5-9-24(10-6-20)13-19(26)25-8-1-2-15-12-16(3-4-17(15)25)30(27,28)14-18-23-7-11-29-18/h3-4,7,11-12H,1-2,5-6,8-10,13-14H2
InChIKeyHXZZFAOCHATBBT-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.13
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 58182311) has the molecular formula C20H23F2N3O3S2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID58182311
Molecular FormulaC20H23F2N3O3S2
Molecular Weight455.55 g/mol
Exact Mass455.11
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESO=C(CN1CCC(F)(F)CC1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21
InChIInChI=1S/C20H23F2N3O3S2/c21-20(22)5-9-24(10-6-20)13-19(26)25-8-1-2-15-12-16(3-4-17(15)25)30(27,28)14-18-23-7-11-29-18/h3-4,7,11-12H,1-2,5-6,8-10,13-14H2
InChIKeyHXZZFAOCHATBBT-UHFFFAOYSA-N
XLogP3.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 58182311) is 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is O=C(CN1CCC(F)(F)CC1)N1CCCc2cc(S(=O)(=O)Cc3nccs3)ccc21.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is HXZZFAOCHATBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S2/c21-20(22)5-9-24(10-6-20)13-19(26)25-8-1-2-15-12-16(3-4-17(15)25)30(27,28)14-18-23-7-11-29-18/h3-4,7,11-12H,1-2,5-6,8-10,13-14H2.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 455.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-1-[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 58182311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).