5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C21H24F2N6O4S — CID 55680089

IUPAC5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2)o1
InChIInChI=1S/C21H24F2N6O4S/c1-15-25-18(13-24)21(33-15)28-9-7-27(8-10-28)19(30)14-26-5-11-29(12-6-26)34(31,32)20-16(22)3-2-4-17(20)23/h2-4H,5-12,14H2,1H3
InChIKeyHKEVUVKDOBABCR-UHFFFAOYSA-N
MW494.52 g/mol
LogP0.79
Rot. Bonds5

About 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 55680089) has the molecular formula C21H24F2N6O4S and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID55680089
Molecular FormulaC21H24F2N6O4S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC Name5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2)o1
InChIInChI=1S/C21H24F2N6O4S/c1-15-25-18(13-24)21(33-15)28-9-7-27(8-10-28)19(30)14-26-5-11-29(12-6-26)34(31,32)20-16(22)3-2-4-17(20)23/h2-4H,5-12,14H2,1H3
InChIKeyHKEVUVKDOBABCR-UHFFFAOYSA-N
XLogP0.79
TPSA113.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile 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

5-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38801996
5-[4-[2-(4-methoxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 78871362
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
5-[4-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802537
2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 100829542
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
5-[4-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55733167
2-methyl-5-[4-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46687078
5-[4-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802173
2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 55680089) is 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2)o1.
What is the InChIKey of 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is HKEVUVKDOBABCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O4S/c1-15-25-18(13-24)21(33-15)28-9-7-27(8-10-28)19(30)14-26-5-11-29(12-6-26)34(31,32)20-16(22)3-2-4-17(20)23/h2-4H,5-12,14H2,1H3.
What are the key properties of 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 494.52 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55680089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).