4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

C22H21N3OS — CID 34452106

IUPAC4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H21N3OS/c26-22(25-13-11-24(12-14-25)18-7-9-23-10-8-18)20-15-17-6-5-16-3-1-2-4-19(16)21(17)27-20/h1-4,7-10,15H,5-6,11-14H2
InChIKeyOLHRHDHDSMLMIQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.87
Rot. Bonds2

About 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 34452106) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID34452106
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H21N3OS/c26-22(25-13-11-24(12-14-25)18-7-9-23-10-8-18)20-15-17-6-5-16-3-1-2-4-19(16)21(17)27-20/h1-4,7-10,15H,5-6,11-14H2
InChIKeyOLHRHDHDSMLMIQ-UHFFFAOYSA-N
XLogP3.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254705
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 78832003
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 7214642
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
[4-(3-methylphenyl)piperazin-1-yl]-(4H-thieno[3,2-c]chromen-2-yl)methanone
CID 25398083
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 42921875
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-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 34452106) is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is OLHRHDHDSMLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-22(25-13-11-24(12-14-25)18-7-9-23-10-8-18)20-15-17-6-5-16-3-1-2-4-19(16)21(17)27-20/h1-4,7-10,15H,5-6,11-14H2.
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 375.50 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 34452106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).