1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C28H24FN5O2S3 — CID 59291719

IUPAC1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C28H24FN5O2S3/c1-18(35)34-12-9-28(29,10-13-34)24-17-38-27(32-24)33-26-22(36-19-5-3-2-4-6-19)15-20(16-31-26)39-23-7-11-30-21-8-14-37-25(21)23/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,31,32,33)
InChIKeyYPEBOJIDJKXSJT-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.64
Rot. Bonds7

About 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59291719) has the molecular formula C28H24FN5O2S3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID59291719
Molecular FormulaC28H24FN5O2S3
Molecular Weight577.73 g/mol
Exact Mass577.11
IUPAC Name1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1
InChIInChI=1S/C28H24FN5O2S3/c1-18(35)34-12-9-28(29,10-13-34)24-17-38-27(32-24)33-26-22(36-19-5-3-2-4-6-19)15-20(16-31-26)39-23-7-11-30-21-8-14-37-25(21)23/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,31,32,33)
InChIKeyYPEBOJIDJKXSJT-UHFFFAOYSA-N
XLogP7.64
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-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-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 59291719) is 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(F)(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is YPEBOJIDJKXSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2S3/c1-18(35)34-12-9-28(29,10-13-34)24-17-38-27(32-24)33-26-22(36-19-5-3-2-4-6-19)15-20(16-31-26)39-23-7-11-30-21-8-14-37-25(21)23/h2-8,11,14-17H,9-10,12-13H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 577.73 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).