3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C26H29N3O2S — CID 26346952

IUPAC3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@@H]1c1nccs1
InChIInChI=1S/C26H29N3O2S/c30-25(29-15-7-6-11-22(29)26-27-14-17-32-26)13-16-28-18-21-10-4-5-12-23(21)31-24(19-28)20-8-2-1-3-9-20/h1-5,8-10,12,14,17,22,24H,6-7,11,13,15-16,18-19H2/t22-,24+/m1/s1
InChIKeyUOIYYTHRBJOCPP-VWNXMTODSA-N
MW447.60 g/mol
LogP5.22
Rot. Bonds5

About 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 26346952) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID26346952
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@@H]1c1nccs1
InChIInChI=1S/C26H29N3O2S/c30-25(29-15-7-6-11-22(29)26-27-14-17-32-26)13-16-28-18-21-10-4-5-12-23(21)31-24(19-28)20-8-2-1-3-9-20/h1-5,8-10,12,14,17,22,24H,6-7,11,13,15-16,18-19H2/t22-,24+/m1/s1
InChIKeyUOIYYTHRBJOCPP-VWNXMTODSA-N
XLogP5.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(2-pyridin-3-ylpiperidin-1-yl)propan-1-one
CID 45243505
3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-1-one
CID 26333878
4-piperidin-1-yl-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 97194601
2-(4-phenylpiperidin-1-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 97190916
(3R)-3-phenyl-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 95770134
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 45224468
[(2S,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 129425363
3-[(2R)-oxolan-2-yl]-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761192
2-(4-pyrimidin-2-ylpiperazin-1-yl)-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 97191446
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
2-quinazolin-4-yloxy-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 91782874
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761205

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 26346952) is 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@@H]1c1nccs1.
What is the InChIKey of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is UOIYYTHRBJOCPP-VWNXMTODSA-N. The full InChI is InChI=1S/C26H29N3O2S/c30-25(29-15-7-6-11-22(29)26-27-14-17-32-26)13-16-28-18-21-10-4-5-12-23(21)31-24(19-28)20-8-2-1-3-9-20/h1-5,8-10,12,14,17,22,24H,6-7,11,13,15-16,18-19H2/t22-,24+/m1/s1.
What are the key properties of 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 447.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 26346952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).