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

C22H27N3OS — CID 3088234

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/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)
InChIKeyGTYFTWMUBJDASM-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.79
Rot. Bonds4

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

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 3088234) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID3088234
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H27N3OS/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)
InChIKeyGTYFTWMUBJDASM-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.79
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?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide (CID 3088234) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)NCC2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is GTYFTWMUBJDASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/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).
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 381.55 g/mol, XLogP of 2.79, 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 is sourced from PubChem (CID 3088234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).