[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

C24H23N3O3S — CID 42875833

IUPAC[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccs2)C(C)C1
InChIInChI=1S/C24H23N3O3S/c1-16-15-26(11-12-27(16)24(28)22-8-5-13-31-22)23-18-10-9-17(29-2)14-21(18)30-20-7-4-3-6-19(20)25-23/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyWRDNFACBDITGPZ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.79
Rot. Bonds2

About [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 42875833) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID42875833
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccs2)C(C)C1
InChIInChI=1S/C24H23N3O3S/c1-16-15-26(11-12-27(16)24(28)22-8-5-13-31-22)23-18-10-9-17(29-2)14-21(18)30-20-7-4-3-6-19(20)25-23/h3-10,13-14,16H,11-12,15H2,1-2H3
InChIKeyWRDNFACBDITGPZ-UHFFFAOYSA-N
XLogP4.79
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chloro-3-pyridinyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688428
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[(2R)-4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006453
2-(4-fluorophenyl)-1-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]ethanone
CID 42875838
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
1-[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006284
[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42688462
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496

Frequently Asked Questions

What is the IUPAC name of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (CID 42875833) is [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc2c(c1)Oc1ccccc1N=C2N1CCN(C(=O)c2cccs2)C(C)C1.
What is the InChIKey of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WRDNFACBDITGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16-15-26(11-12-27(16)24(28)22-8-5-13-31-22)23-18-10-9-17(29-2)14-21(18)30-20-7-4-3-6-19(20)25-23/h3-10,13-14,16H,11-12,15H2,1-2H3.
What are the key properties of [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 433.53 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42875833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).