4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

C20H23N5O3S2 — CID 24652095

IUPAC4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3
InChIKeyFYZPZZFCYGJRGH-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.73
Rot. Bonds6

About 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile

4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 24652095) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID24652095
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3
InChIKeyFYZPZZFCYGJRGH-UHFFFAOYSA-N
XLogP1.73
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-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

4-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 24652101
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 36897315
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 78902507
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
1-(4-benzylsulfonylpiperazin-1-yl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 24669933
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(4-benzylsulfonylpiperazin-1-yl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanone
CID 136523299
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile (CID 24652095) is 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is FYZPZZFCYGJRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-15-18(12-21)20(23-16(2)22-15)29-13-19(26)24-8-10-25(11-9-24)30(27,28)14-17-6-4-3-5-7-17/h3-7H,8-11,13-14H2,1-2H3.
What are the key properties of 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile?
4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 24652095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).