[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

C21H19F3N4O3S2 — CID 10368559

IUPAC[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H19F3N4O3S2/c22-12-4-6-14(7-5-12)33(30,31)28-10-8-13(9-11-28)26-21-27-20(25)19(32-21)18(29)17-15(23)2-1-3-16(17)24/h1-7,13H,8-11,25H2,(H,26,27)
InChIKeyNWLKLQKDXCCREX-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.64
Rot. Bonds6

About [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone

[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 10368559) has the molecular formula C21H19F3N4O3S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID10368559
Molecular FormulaC21H19F3N4O3S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC Name[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESNc1nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C21H19F3N4O3S2/c22-12-4-6-14(7-5-12)33(30,31)28-10-8-13(9-11-28)26-21-27-20(25)19(32-21)18(29)17-15(23)2-1-3-16(17)24/h1-7,13H,8-11,25H2,(H,26,27)
InChIKeyNWLKLQKDXCCREX-UHFFFAOYSA-N
XLogP3.64
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 10368559) is [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is Nc1nc(NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is NWLKLQKDXCCREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S2/c22-12-4-6-14(7-5-12)33(30,31)28-10-8-13(9-11-28)26-21-27-20(25)19(32-21)18(29)17-15(23)2-1-3-16(17)24/h1-7,13H,8-11,25H2,(H,26,27).
What are the key properties of [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 496.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 10368559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).