5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C22H24N6O2S — CID 46687069

IUPAC5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nc(Cc4ccccc4)c(C)[nH]3)CC2)o1
InChIInChI=1S/C22H24N6O2S/c1-15-18(12-17-6-4-3-5-7-17)26-22(24-15)31-14-20(29)27-8-10-28(11-9-27)21-19(13-23)25-16(2)30-21/h3-7H,8-12,14H2,1-2H3,(H,24,26)
InChIKeyPLLJORGVIPDRGC-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.92
Rot. Bonds6

About 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 46687069) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID46687069
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nc(Cc4ccccc4)c(C)[nH]3)CC2)o1
InChIInChI=1S/C22H24N6O2S/c1-15-18(12-17-6-4-3-5-7-17)26-22(24-15)31-14-20(29)27-8-10-28(11-9-27)21-19(13-23)25-16(2)30-21/h3-7H,8-12,14H2,1-2H3,(H,24,26)
InChIKeyPLLJORGVIPDRGC-UHFFFAOYSA-N
XLogP2.92
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]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

2-methyl-5-[4-[2-(4-methylquinolin-2-yl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745502
5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745140
2-methyl-5-[4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745729
2-methyl-5-[4-[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38745534
N-benzyl-1-[2-[4-(4-cyano-2-methyl-1,3-oxazol-5-yl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 38802505
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7250926
5-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745341
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7250932
5-[4-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 36924762
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 7250949
5-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38802512
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 7250827

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 46687069) is 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(Cc4ccccc4)c(C)[nH]3)CC2)o1.
What is the InChIKey of 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is PLLJORGVIPDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-15-18(12-17-6-4-3-5-7-17)26-22(24-15)31-14-20(29)27-8-10-28(11-9-27)21-19(13-23)25-16(2)30-21/h3-7H,8-12,14H2,1-2H3,(H,24,26).
What are the key properties of 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 436.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46687069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).