1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C28H25FN6O3S2 — CID 59291761

IUPAC1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5onc(C)c45)cc3Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H25FN6O3S2/c1-16-25-24(7-10-30-27(25)38-34-16)40-21-13-23(37-20-5-3-19(29)4-6-20)26(31-14-21)33-28-32-22(15-39-28)18-8-11-35(12-9-18)17(2)36/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,31,32,33)
InChIKeyGKQKKRBAUYTGFY-UHFFFAOYSA-N
MW576.68 g/mol
LogP6.93
Rot. Bonds7

About 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59291761) has the molecular formula C28H25FN6O3S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID59291761
Molecular FormulaC28H25FN6O3S2
Molecular Weight576.68 g/mol
Exact Mass576.14
IUPAC Name1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5onc(C)c45)cc3Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H25FN6O3S2/c1-16-25-24(7-10-30-27(25)38-34-16)40-21-13-23(37-20-5-3-19(29)4-6-20)26(31-14-21)33-28-32-22(15-39-28)18-8-11-35(12-9-18)17(2)36/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,31,32,33)
InChIKeyGKQKKRBAUYTGFY-UHFFFAOYSA-N
XLogP6.93
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 59291761) is 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5onc(C)c45)cc3Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GKQKKRBAUYTGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S2/c1-16-25-24(7-10-30-27(25)38-34-16)40-21-13-23(37-20-5-3-19(29)4-6-20)26(31-14-21)33-28-32-22(15-39-28)18-8-11-35(12-9-18)17(2)36/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 576.68 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).