2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol

C25H28FN5O3S2 — CID 78427641

IUPAC2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol
SMILESCCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2O)cs1
InChIInChI=1S/C25H28FN5O3S2/c1-4-20-24(29(2)25-28-21(15-35-25)19-7-6-18(26)13-22(19)32)31-14-17(5-8-23(31)27-20)16-9-11-30(12-10-16)36(3,33)34/h5-8,13-16,32H,4,9-12H2,1-3H3
InChIKeyHAJDFDKWLDMNLT-UHFFFAOYSA-N
MW529.66 g/mol
LogP4.77
Rot. Bonds6

About 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol

2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol (PubChem CID 78427641) has the molecular formula C25H28FN5O3S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol
PubChem CID78427641
Molecular FormulaC25H28FN5O3S2
Molecular Weight529.66 g/mol
Exact Mass529.16
IUPAC Name2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol
SMILESCCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2O)cs1
InChIInChI=1S/C25H28FN5O3S2/c1-4-20-24(29(2)25-28-21(15-35-25)19-7-6-18(26)13-22(19)32)31-14-17(5-8-23(31)27-20)16-9-11-30(12-10-16)36(3,33)34/h5-8,13-16,32H,4,9-12H2,1-3H3
InChIKeyHAJDFDKWLDMNLT-UHFFFAOYSA-N
XLogP4.77
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol?
The IUPAC name of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol (CID 78427641) is 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol.
What is the SMILES notation for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol?
The canonical SMILES for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol is CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2O)cs1.
What is the InChIKey of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol?
The InChIKey is HAJDFDKWLDMNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S2/c1-4-20-24(29(2)25-28-21(15-35-25)19-7-6-18(26)13-22(19)32)31-14-17(5-8-23(31)27-20)16-9-11-30(12-10-16)36(3,33)34/h5-8,13-16,32H,4,9-12H2,1-3H3.
What are the key properties of 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol?
2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol has a molecular weight of 529.66 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorophenol is sourced from PubChem (CID 78427641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).