methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

C16H21N5O2S — CID 133469518

IUPACmethyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3cnn(C)c3)CC2)n1
InChIInChI=1S/C16H21N5O2S/c1-20-10-13(7-18-20)12-3-5-21(6-4-12)14-8-17-9-15(19-14)24-11-16(22)23-2/h7-10,12H,3-6,11H2,1-2H3
InChIKeyCATNARAYZGHSGZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate

methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (PubChem CID 133469518) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
PubChem CID133469518
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Namemethyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCC(c3cnn(C)c3)CC2)n1
InChIInChI=1S/C16H21N5O2S/c1-20-10-13(7-18-20)12-3-5-21(6-4-12)14-8-17-9-15(19-14)24-11-16(22)23-2/h7-10,12H,3-6,11H2,1-2H3
InChIKeyCATNARAYZGHSGZ-UHFFFAOYSA-N
XLogP1.86
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate (CID 133469518) is methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is COC(=O)CSc1cncc(N2CCC(c3cnn(C)c3)CC2)n1.
What is the InChIKey of methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
The InChIKey is CATNARAYZGHSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20-10-13(7-18-20)12-3-5-21(6-4-12)14-8-17-9-15(19-14)24-11-16(22)23-2/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate?
methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate has a molecular weight of 347.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]pyrazin-2-yl]sulfanylacetate is sourced from PubChem (CID 133469518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).