1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

C24H23N3O2S — CID 93006284

IUPAC1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESC[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C24H23N3O2S/c1-17-16-26(12-13-27(17)23(28)15-18-7-6-14-30-18)24-19-8-2-4-10-21(19)29-22-11-5-3-9-20(22)25-24/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1
InChIKeyDKZTXSUVKNYJNI-KRWDZBQOSA-N
MW417.53 g/mol
LogP4.71
Rot. Bonds2

About 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 93006284) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID93006284
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESC[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C24H23N3O2S/c1-17-16-26(12-13-27(17)23(28)15-18-7-6-14-30-18)24-19-8-2-4-10-21(19)29-22-11-5-3-9-20(22)25-24/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1
InChIKeyDKZTXSUVKNYJNI-KRWDZBQOSA-N
XLogP4.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
1-[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42689083
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
1-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 93006385
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
CID 42685294

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 93006284) is 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is C[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is DKZTXSUVKNYJNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17-16-26(12-13-27(17)23(28)15-18-7-6-14-30-18)24-19-8-2-4-10-21(19)29-22-11-5-3-9-20(22)25-24/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 417.53 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 93006284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).