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

C16H18F2N4O3S2 — CID 59789374

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1
InChIInChI=1S/C16H18F2N4O3S2/c1-27(24,25)22-7-5-9(6-8-22)20-16-21-15(19)14(26-16)13(23)12-10(17)3-2-4-11(12)18/h2-4,9H,5-8,19H2,1H3,(H,20,21)
InChIKeyUDCJVSDXOKPJJN-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.07
Rot. Bonds5

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

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (PubChem CID 59789374) has the molecular formula C16H18F2N4O3S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
PubChem CID59789374
Molecular FormulaC16H18F2N4O3S2
Molecular Weight416.48 g/mol
Exact Mass416.08
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1
InChIInChI=1S/C16H18F2N4O3S2/c1-27(24,25)22-7-5-9(6-8-22)20-16-21-15(19)14(26-16)13(23)12-10(17)3-2-4-11(12)18/h2-4,9H,5-8,19H2,1H3,(H,20,21)
InChIKeyUDCJVSDXOKPJJN-UHFFFAOYSA-N
XLogP2.07
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.07
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-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone (CID 59789374) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is CS(=O)(=O)N1CCC(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is UDCJVSDXOKPJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3S2/c1-27(24,25)22-7-5-9(6-8-22)20-16-21-15(19)14(26-16)13(23)12-10(17)3-2-4-11(12)18/h2-4,9H,5-8,19H2,1H3,(H,20,21).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 416.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 59789374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).