N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride

C22H29Cl2N3OS — CID 3088233

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride
SMILESCN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C22H27N3OS.2ClH/c1-24-10-12-25(13-11-24)15-22(26)23-14-20-18-7-3-2-6-17(18)16-27-21-9-5-4-8-19(20)21;;/h2-9,20H,10-16H2,1H3,(H,23,26);2*1H
InChIKeyQSJUCXJGLOOHDH-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.63
Rot. Bonds4

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride (PubChem CID 3088233) has the molecular formula C22H29Cl2N3OS and a molecular weight of 454.47 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride
PubChem CID3088233
Molecular FormulaC22H29Cl2N3OS
Molecular Weight454.47 g/mol
Exact Mass453.14
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride
SMILESCN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C22H27N3OS.2ClH/c1-24-10-12-25(13-11-24)15-22(26)23-14-20-18-7-3-2-6-17(18)16-27-21-9-5-4-8-19(20)21;;/h2-9,20H,10-16H2,1H3,(H,23,26);2*1H
InChIKeyQSJUCXJGLOOHDH-UHFFFAOYSA-N
XLogP3.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride (CID 3088233) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride is CN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1.Cl.Cl.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride?
The InChIKey is QSJUCXJGLOOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS.2ClH/c1-24-10-12-25(13-11-24)15-22(26)23-14-20-18-7-3-2-6-17(18)16-27-21-9-5-4-8-19(20)21;;/h2-9,20H,10-16H2,1H3,(H,23,26);2*1H.
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride has a molecular weight of 454.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide;dihydrochloride is sourced from PubChem (CID 3088233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).