[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone

C22H24N2O3S — CID 51144850

IUPAC[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H24N2O3S/c25-21(18-6-3-13-27-18)23-9-11-24(12-10-23)22(26)19-14-16-8-7-15-4-1-2-5-17(15)20(16)28-19/h1-2,4-5,14,18H,3,6-13H2
InChIKeyWSTCAQTWVIIKDD-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.98
Rot. Bonds2

About [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone

[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 51144850) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID51144850
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H24N2O3S/c25-21(18-6-3-13-27-18)23-9-11-24(12-10-23)22(26)19-14-16-8-7-15-4-1-2-5-17(15)20(16)28-19/h1-2,4-5,14,18H,3,6-13H2
InChIKeyWSTCAQTWVIIKDD-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

[4-(4-methyl-5-phenylthiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 1244175
[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 1246967
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144873
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-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
N-[1-(oxolan-2-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42950887
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 42921875
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144884
[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 6976204

Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone (CID 51144850) is [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is WSTCAQTWVIIKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-21(18-6-3-13-27-18)23-9-11-24(12-10-23)22(26)19-14-16-8-7-15-4-1-2-5-17(15)20(16)28-19/h1-2,4-5,14,18H,3,6-13H2.
What are the key properties of [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 396.51 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 51144850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).