4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride

C19H23ClN2OS — CID 119561069

IUPAC4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-20-15-8-10-21(11-9-15)19(22)17-12-14-7-6-13-4-2-3-5-16(13)18(14)23-17;/h2-5,12,15,20H,6-11H2,1H3;1H
InChIKeyLSVTWEGJMOQHNH-UHFFFAOYSA-N
MW362.93 g/mol
LogP3.76
Rot. Bonds2

About 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride

4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119561069) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119561069
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1.Cl
InChIInChI=1S/C19H22N2OS.ClH/c1-20-15-8-10-21(11-9-15)19(22)17-12-14-7-6-13-4-2-3-5-16(13)18(14)23-17;/h2-5,12,15,20H,6-11H2,1H3;1H
InChIKeyLSVTWEGJMOQHNH-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
CID 134042293
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 7214642
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 24720302
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119561069) is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCN(C(=O)c2cc3c(s2)-c2ccccc2CC3)CC1.Cl.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is LSVTWEGJMOQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.ClH/c1-20-15-8-10-21(11-9-15)19(22)17-12-14-7-6-13-4-2-3-5-16(13)18(14)23-17;/h2-5,12,15,20H,6-11H2,1H3;1H.
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride?
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119561069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).