2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone

C21H26FN3O3S — CID 10159053

IUPAC2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O3S/c1-2-27-13-19(26)25-8-5-14(6-9-25)12-23-21-24-20-16-11-15(22)3-4-17(16)28-10-7-18(20)29-21/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,23,24)
InChIKeySYGJSFLCBOVTRU-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.57
Rot. Bonds6

About 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone

2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 10159053) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID10159053
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIInChI=1S/C21H26FN3O3S/c1-2-27-13-19(26)25-8-5-14(6-9-25)12-23-21-24-20-16-11-15(22)3-4-17(16)28-10-7-18(20)29-21/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,23,24)
InChIKeySYGJSFLCBOVTRU-UHFFFAOYSA-N
XLogP3.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone (CID 10159053) is 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is SYGJSFLCBOVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-2-27-13-19(26)25-8-5-14(6-9-25)12-23-21-24-20-16-11-15(22)3-4-17(16)28-10-7-18(20)29-21/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,23,24).
What are the key properties of 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone?
2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10159053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).