methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate

C16H22N4O4S — CID 96535594

IUPACmethyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1
InChIInChI=1S/C16H22N4O4S/c1-23-15(21)11-25-14-10-17-9-13(18-14)19-4-6-20(7-5-19)16(22)12-3-2-8-24-12/h9-10,12H,2-8,11H2,1H3/t12-/m1/s1
InChIKeyWNEMINGHGUQUIR-GFCCVEGCSA-N
MW366.44 g/mol
LogP0.57
Rot. Bonds5

About methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate

methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate (PubChem CID 96535594) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate
PubChem CID96535594
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cncc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1
InChIInChI=1S/C16H22N4O4S/c1-23-15(21)11-25-14-10-17-9-13(18-14)19-4-6-20(7-5-19)16(22)12-3-2-8-24-12/h9-10,12H,2-8,11H2,1H3/t12-/m1/s1
InChIKeyWNEMINGHGUQUIR-GFCCVEGCSA-N
XLogP0.57
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate (CID 96535594) is methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate is COC(=O)CSc1cncc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1.
What is the InChIKey of methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate?
The InChIKey is WNEMINGHGUQUIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-23-15(21)11-25-14-10-17-9-13(18-14)19-4-6-20(7-5-19)16(22)12-3-2-8-24-12/h9-10,12H,2-8,11H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate?
methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate has a molecular weight of 366.44 g/mol, XLogP of 0.57, 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-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate is sourced from PubChem (CID 96535594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).