1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone

C23H26FN3O2S — CID 21471794

IUPAC1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)C1Cc2cc(CCN3CCC(c4noc5cc(F)ccc45)CC3)sc2CN1
InChIInChI=1S/C23H26FN3O2S/c1-14(28)20-11-16-10-18(30-22(16)13-25-20)6-9-27-7-4-15(5-8-27)23-19-3-2-17(24)12-21(19)29-26-23/h2-3,10,12,15,20,25H,4-9,11,13H2,1H3
InChIKeyLJIXVLDAKPCGCZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.05
Rot. Bonds5

About 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone

1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone (PubChem CID 21471794) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone
PubChem CID21471794
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)C1Cc2cc(CCN3CCC(c4noc5cc(F)ccc45)CC3)sc2CN1
InChIInChI=1S/C23H26FN3O2S/c1-14(28)20-11-16-10-18(30-22(16)13-25-20)6-9-27-7-4-15(5-8-27)23-19-3-2-17(24)12-21(19)29-26-23/h2-3,10,12,15,20,25H,4-9,11,13H2,1H3
InChIKeyLJIXVLDAKPCGCZ-UHFFFAOYSA-N
XLogP4.05
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone (CID 21471794) is 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone is CC(=O)C1Cc2cc(CCN3CCC(c4noc5cc(F)ccc45)CC3)sc2CN1.
What is the InChIKey of 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone?
The InChIKey is LJIXVLDAKPCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-14(28)20-11-16-10-18(30-22(16)13-25-20)6-9-27-7-4-15(5-8-27)23-19-3-2-17(24)12-21(19)29-26-23/h2-3,10,12,15,20,25H,4-9,11,13H2,1H3.
What are the key properties of 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone?
1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 21471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).