N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride

C18H21ClN2OS — CID 3088227

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride
SMILESCN(C)CC(=O)NC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H20N2OS.ClH/c1-20(2)11-17(21)19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18H,11-12H2,1-2H3,(H,19,21);1H
InChIKeyYMRIPQMSYOAQHJ-UHFFFAOYSA-N
MW348.90 g/mol
LogP3.48
Rot. Bonds3

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride (PubChem CID 3088227) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride
PubChem CID3088227
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride
SMILESCN(C)CC(=O)NC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H20N2OS.ClH/c1-20(2)11-17(21)19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18H,11-12H2,1-2H3,(H,19,21);1H
InChIKeyYMRIPQMSYOAQHJ-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
2,2-dimethyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781894
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
2-methyl-N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782794
2-methyl-N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782998
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
3-(benzenesulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 3476149

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride (CID 3088227) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride is CN(C)CC(=O)NC1c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride?
The InChIKey is YMRIPQMSYOAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS.ClH/c1-20(2)11-17(21)19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18;/h3-10,18H,11-12H2,1-2H3,(H,19,21);1H.
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride has a molecular weight of 348.90 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-(dimethylamino)acetamide;hydrochloride is sourced from PubChem (CID 3088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).