1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C27H27FN4O2S — CID 94439214

IUPAC1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30)/t23-,25+/m0/s1
InChIKeyACQBQMCFXOWWJF-UKILVPOCSA-N
MW490.60 g/mol
LogP5.45
Rot. Bonds4

About 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 94439214) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID94439214
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30)/t23-,25+/m0/s1
InChIKeyACQBQMCFXOWWJF-UKILVPOCSA-N
XLogP5.45
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

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Related Compounds

1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232860
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
3-[2-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95872803
5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95861367
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 70727782
1-[3-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 95868023
1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 99945467
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 118756457
[2-(dimethylamino)phenyl]-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95896300
2,1,3-benzoxadiazol-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95897263
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 70779196
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70850795

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 94439214) is 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is ACQBQMCFXOWWJF-UKILVPOCSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30)/t23-,25+/m0/s1.
What are the key properties of 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 490.60 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 94439214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).