[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone

C23H23F2N3O3S2 — CID 11260385

IUPAC[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NCC2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1
InChIInChI=1S/C23H23F2N3O3S2/c1-15-4-2-3-5-18(15)22(29)20-14-27-23(32-20)26-13-16-8-10-28(11-9-16)33(30,31)21-7-6-17(24)12-19(21)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,27)
InChIKeyYZHSHBDDBFVTIW-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.47
Rot. Bonds7

About [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone

[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone (PubChem CID 11260385) has the molecular formula C23H23F2N3O3S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
PubChem CID11260385
Molecular FormulaC23H23F2N3O3S2
Molecular Weight491.59 g/mol
Exact Mass491.11
IUPAC Name[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NCC2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1
InChIInChI=1S/C23H23F2N3O3S2/c1-15-4-2-3-5-18(15)22(29)20-14-27-23(32-20)26-13-16-8-10-28(11-9-16)33(30,31)21-7-6-17(24)12-19(21)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,27)
InChIKeyYZHSHBDDBFVTIW-UHFFFAOYSA-N
XLogP4.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone (CID 11260385) is [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1cnc(NCC2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)s1.
What is the InChIKey of [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
The InChIKey is YZHSHBDDBFVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S2/c1-15-4-2-3-5-18(15)22(29)20-14-27-23(32-20)26-13-16-8-10-28(11-9-16)33(30,31)21-7-6-17(24)12-19(21)25/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,27).
What are the key properties of [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone?
[2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone has a molecular weight of 491.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]methylamino]-1,3-thiazol-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 11260385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).