1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C23H25N5O2S — CID 42405859

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H25N5O2S/c29-22(27-9-11-28(12-10-27)23-24-7-3-8-25-23)16-26-14-18-4-1-2-5-20(18)30-21(15-26)19-6-13-31-17-19/h1-8,13,17,21H,9-12,14-16H2/t21-/m0/s1
InChIKeyFIQDOFJXOIODFG-NRFANRHFSA-N
MW435.55 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 42405859) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID42405859
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H25N5O2S/c29-22(27-9-11-28(12-10-27)23-24-7-3-8-25-23)16-26-14-18-4-1-2-5-20(18)30-21(15-26)19-6-13-31-17-19/h1-8,13,17,21H,9-12,14-16H2/t21-/m0/s1
InChIKeyFIQDOFJXOIODFG-NRFANRHFSA-N
XLogP2.82
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 42405859) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is FIQDOFJXOIODFG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-22(27-9-11-28(12-10-27)23-24-7-3-8-25-23)16-26-14-18-4-1-2-5-20(18)30-21(15-26)19-6-13-31-17-19/h1-8,13,17,21H,9-12,14-16H2/t21-/m0/s1.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 435.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 42405859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).