[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone

C22H27N3O5S — CID 43922385

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-18-9-7-17(8-10-18)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)19-5-3-4-6-20(19)30-21/h3-10,21H,11-16H2,1-2H3
InChIKeyOENGXHOKMGMNMA-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.96
Rot. Bonds4

About [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone (PubChem CID 43922385) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
PubChem CID43922385
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-29-18-9-7-17(8-10-18)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)19-5-3-4-6-20(19)30-21/h3-10,21H,11-16H2,1-2H3
InChIKeyOENGXHOKMGMNMA-UHFFFAOYSA-N
XLogP1.96
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone
CID 93491061
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924149
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 93491702
(2R)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
N-[1-(4-methoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46776142
(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924391
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46774259
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 100646824
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
[(2R)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]-morpholin-4-ylmethanone
CID 95081238

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone (CID 43922385) is [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone is COc1ccc(N2CCN(C(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
The InChIKey is OENGXHOKMGMNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-18-9-7-17(8-10-18)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)19-5-3-4-6-20(19)30-21/h3-10,21H,11-16H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone has a molecular weight of 445.54 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone is sourced from PubChem (CID 43922385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).