1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine

C16H16ClN3OS — CID 12703423

IUPAC1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3c2csc3Cl)CC1
InChIInChI=1S/C16H16ClN3OS/c1-19-6-8-20(9-7-19)16-11-10-22-15(17)14(11)21-13-5-3-2-4-12(13)18-16/h2-5,10H,6-9H2,1H3
InChIKeyAARPTTJMVGHOMZ-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.83
Rot. Bonds

About 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine

1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine (PubChem CID 12703423) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine.

Molecular Properties

Compound Name1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
PubChem CID12703423
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3c2csc3Cl)CC1
InChIInChI=1S/C16H16ClN3OS/c1-19-6-8-20(9-7-19)16-11-10-22-15(17)14(11)21-13-5-3-2-4-12(13)18-16/h2-5,10H,6-9H2,1H3
InChIKeyAARPTTJMVGHOMZ-UHFFFAOYSA-N
XLogP3.83
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The IUPAC name of 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine (CID 12703423) is 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine.
What is the SMILES notation for 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The canonical SMILES for 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine is CN1CCN(C2=Nc3ccccc3Oc3c2csc3Cl)CC1.
What is the InChIKey of 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
The InChIKey is AARPTTJMVGHOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-19-6-8-20(9-7-19)16-11-10-22-15(17)14(11)21-13-5-3-2-4-12(13)18-16/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine?
1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine has a molecular weight of 333.84 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzoxazepine is sourced from PubChem (CID 12703423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).