4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile

C19H22N4OS2 — CID 9118187

IUPAC4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3cccs3)CC2)n1
InChIInChI=1S/C19H22N4OS2/c1-14-10-15(2)21-19(17(14)11-20)26-13-18(24)23-7-5-22(6-8-23)12-16-4-3-9-25-16/h3-4,9-10H,5-8,12-13H2,1-2H3
InChIKeyMDERXCPXTNOLJA-UHFFFAOYSA-N
MW386.55 g/mol
LogP3.07
Rot. Bonds5

About 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 9118187) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
PubChem CID9118187
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC Name4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3cccs3)CC2)n1
InChIInChI=1S/C19H22N4OS2/c1-14-10-15(2)21-19(17(14)11-20)26-13-18(24)23-7-5-22(6-8-23)12-16-4-3-9-25-16/h3-4,9-10H,5-8,12-13H2,1-2H3
InChIKeyMDERXCPXTNOLJA-UHFFFAOYSA-N
XLogP3.07
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 703070
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 41432804
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 55400164
methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 40552184
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 31328201
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 78902507
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38222371
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38014286
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38992571

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile (CID 9118187) is 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3cccs3)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is MDERXCPXTNOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-14-10-15(2)21-19(17(14)11-20)26-13-18(24)23-7-5-22(6-8-23)12-16-4-3-9-25-16/h3-4,9-10H,5-8,12-13H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 386.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 9118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).