2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C21H24N4OS — CID 657904

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H24N4OS/c1-16-12-17(2)23-21(19(16)13-22)27-15-20(26)25-10-8-24(9-11-25)14-18-6-4-3-5-7-18/h3-7,12H,8-11,14-15H2,1-2H3
InChIKeySCZRWQIPLHDASR-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 657904) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID657904
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H24N4OS/c1-16-12-17(2)23-21(19(16)13-22)27-15-20(26)25-10-8-24(9-11-25)14-18-6-4-3-5-7-18/h3-7,12H,8-11,14-15H2,1-2H3
InChIKeySCZRWQIPLHDASR-UHFFFAOYSA-N
XLogP3.01
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 657904) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is SCZRWQIPLHDASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16-12-17(2)23-21(19(16)13-22)27-15-20(26)25-10-8-24(9-11-25)14-18-6-4-3-5-7-18/h3-7,12H,8-11,14-15H2,1-2H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 380.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 657904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).