2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol

C24H33N3O2S — CID 126466975

IUPAC2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
SMILESCSc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1
InChIInChI=1S/C24H33N3O2S/c1-30-23-5-2-20(3-6-23)17-27-13-15-29-24-7-4-21(16-22(24)19-27)18-26-10-8-25(9-11-26)12-14-28/h2-7,16,28H,8-15,17-19H2,1H3
InChIKeyGLNPGZDOPFKNFS-UHFFFAOYSA-N
MW427.61 g/mol
LogP2.91
Rot. Bonds7

About 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 126466975) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
PubChem CID126466975
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
SMILESCSc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1
InChIInChI=1S/C24H33N3O2S/c1-30-23-5-2-20(3-6-23)17-27-13-15-29-24-7-4-21(16-22(24)19-27)18-26-10-8-25(9-11-26)12-14-28/h2-7,16,28H,8-15,17-19H2,1H3
InChIKeyGLNPGZDOPFKNFS-UHFFFAOYSA-N
XLogP2.91
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 118757614
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
[7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfanylphenyl)methanone
CID 42331742
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 29255605
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CID 28634970
methyl 4-[[7-[(4-hydroxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
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2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806
4-(1,3-benzodioxol-4-ylmethyl)-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465283
1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone
CID 28697164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol (CID 126466975) is 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol is CSc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is GLNPGZDOPFKNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-30-23-5-2-20(3-6-23)17-27-13-15-29-24-7-4-21(16-22(24)19-27)18-26-10-8-25(9-11-26)12-14-28/h2-7,16,28H,8-15,17-19H2,1H3.
What are the key properties of 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 427.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 126466975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).