1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C25H27N3O2S — CID 45220073

IUPAC1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCCCC1c1ccccn1
InChIInChI=1S/C25H27N3O2S/c29-25(28-13-6-4-9-22(28)21-8-3-5-12-26-21)17-27-15-19-7-1-2-10-23(19)30-24(16-27)20-11-14-31-18-20/h1-3,5,7-8,10-12,14,18,22,24H,4,6,9,13,15-17H2
InChIKeyHAHLATLECAECRD-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.83
Rot. Bonds4

About 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 45220073) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID45220073
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCCCC1c1ccccn1
InChIInChI=1S/C25H27N3O2S/c29-25(28-13-6-4-9-22(28)21-8-3-5-12-26-21)17-27-15-19-7-1-2-10-23(19)30-24(16-27)20-11-14-31-18-20/h1-3,5,7-8,10-12,14,18,22,24H,4,6,9,13,15-17H2
InChIKeyHAHLATLECAECRD-UHFFFAOYSA-N
XLogP4.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 45220073) is 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCCCC1c1ccccn1.
What is the InChIKey of 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is HAHLATLECAECRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-25(28-13-6-4-9-22(28)21-8-3-5-12-26-21)17-27-15-19-7-1-2-10-23(19)30-24(16-27)20-11-14-31-18-20/h1-3,5,7-8,10-12,14,18,22,24H,4,6,9,13,15-17H2.
What are the key properties of 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 433.58 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-2-ylpiperidin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 45220073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).