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

C24H26N4O2S — CID 118756457

IUPAC1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26N4O2S/c29-24(28-12-10-27(11-13-28)21-5-8-25-9-6-21)17-26-15-19-3-1-2-4-22(19)30-23(16-26)20-7-14-31-18-20/h1-9,14,18,23H,10-13,15-17H2
InChIKeyURZDIDGRMBRQRF-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.43
Rot. Bonds4

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

1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 118756457) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID118756457
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26N4O2S/c29-24(28-12-10-27(11-13-28)21-5-8-25-9-6-21)17-26-15-19-3-1-2-4-22(19)30-23(16-26)20-7-14-31-18-20/h1-9,14,18,23H,10-13,15-17H2
InChIKeyURZDIDGRMBRQRF-UHFFFAOYSA-N
XLogP3.43
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide
CID 125172611
3-methyl-4-oxo-N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phthalazine-1-carboxamide
CID 45167513
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 45173313
[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-3-ylmethanone
CID 26282125
N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 118753996
2-(4-hydroxyphenyl)-1-[1-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]pyrrolidin-3-yl]ethanone
CID 90843092
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
N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]thiophene-3-carboxamide
CID 38027132
N-[(2S)-2-morpholin-4-yl-2-pyridin-4-ylethyl]-3-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 28634478
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 118756457) is 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(CN1Cc2ccccc2OC(c2ccsc2)C1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is URZDIDGRMBRQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c29-24(28-12-10-27(11-13-28)21-5-8-25-9-6-21)17-26-15-19-3-1-2-4-22(19)30-23(16-26)20-7-14-31-18-20/h1-9,14,18,23H,10-13,15-17H2.
What are the key properties of 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 434.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-4-ylpiperazin-1-yl)-2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 118756457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).