4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine

C22H21N3OS — CID 18422139

IUPAC4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3sc(-c4ccccc4)cc32)CC1
InChIInChI=1S/C22H21N3OS/c1-24-11-13-25(14-12-24)21-17-15-20(16-7-3-2-4-8-16)27-22(17)26-19-10-6-5-9-18(19)23-21/h2-10,15H,11-14H2,1H3
InChIKeyJWKSSNWVODFSOP-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.85
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine

4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine (PubChem CID 18422139) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine
PubChem CID18422139
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3sc(-c4ccccc4)cc32)CC1
InChIInChI=1S/C22H21N3OS/c1-24-11-13-25(14-12-24)21-17-15-20(16-7-3-2-4-8-16)27-22(17)26-19-10-6-5-9-18(19)23-21/h2-10,15H,11-14H2,1H3
InChIKeyJWKSSNWVODFSOP-UHFFFAOYSA-N
XLogP4.85
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
CID 12703423
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
CID 10904166
but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
CID 70155904
1,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474887
6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474881
2-methyl-4-(4-methylpiperazin-1-yl)-10-oxidothieno[2,3-b][1,5]benzodiazepine
CID 18315391
2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;hydroiodide
CID 173063339
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
[4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin-2-yl]methanol;molecular iodine
CID 162122170

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine (CID 18422139) is 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine is CN1CCN(C2=Nc3ccccc3Oc3sc(-c4ccccc4)cc32)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine?
The InChIKey is JWKSSNWVODFSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-24-11-13-25(14-12-24)21-17-15-20(16-7-3-2-4-8-16)27-22(17)26-19-10-6-5-9-18(19)23-21/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine?
4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine has a molecular weight of 375.50 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-phenylthieno[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 18422139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).