[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

C22H22F2N4OS — CID 78832003

IUPAC[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C22H22F2N4OS/c23-22(24)28-8-7-25-19(28)14-26-9-11-27(12-10-26)21(29)18-13-16-6-5-15-3-1-2-4-17(15)20(16)30-18/h1-4,7-8,13,22H,5-6,9-12,14H2
InChIKeyFPSZZXHACRTHLL-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.06
Rot. Bonds4

About [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (PubChem CID 78832003) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
PubChem CID78832003
Molecular FormulaC22H22F2N4OS
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C22H22F2N4OS/c23-22(24)28-8-7-25-19(28)14-26-9-11-27(12-10-26)21(29)18-13-16-6-5-15-3-1-2-4-17(15)20(16)30-18/h1-4,7-8,13,22H,5-6,9-12,14H2
InChIKeyFPSZZXHACRTHLL-UHFFFAOYSA-N
XLogP4.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119868000
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
N-[4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 78832007
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119867986
(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
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 166191537
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (CID 78832003) is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.
What is the SMILES notation for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The canonical SMILES for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The InChIKey is FPSZZXHACRTHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c23-22(24)28-8-7-25-19(28)14-26-9-11-27(12-10-26)21(29)18-13-16-6-5-15-3-1-2-4-17(15)20(16)30-18/h1-4,7-8,13,22H,5-6,9-12,14H2.
What are the key properties of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone has a molecular weight of 428.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is sourced from PubChem (CID 78832003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).