methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate

C19H30N4O4S — CID 166465244

IUPACmethyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cnc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C19H30N4O4S/c1-18(2,3)27-17(25)22-19(4)7-9-23(10-8-19)14-12-21-15(13-20-14)28-11-6-16(24)26-5/h12-13H,6-11H2,1-5H3,(H,22,25)
InChIKeyZULOLFHYYJGBRT-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.02
Rot. Bonds6

About methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate

methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate (PubChem CID 166465244) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
PubChem CID166465244
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Namemethyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1cnc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C19H30N4O4S/c1-18(2,3)27-17(25)22-19(4)7-9-23(10-8-19)14-12-21-15(13-20-14)28-11-6-16(24)26-5/h12-13H,6-11H2,1-5H3,(H,22,25)
InChIKeyZULOLFHYYJGBRT-UHFFFAOYSA-N
XLogP3.02
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate (CID 166465244) is methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate is COC(=O)CCSc1cnc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate?
The InChIKey is ZULOLFHYYJGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-18(2,3)27-17(25)22-19(4)7-9-23(10-8-19)14-12-21-15(13-20-14)28-11-6-16(24)26-5/h12-13H,6-11H2,1-5H3,(H,22,25).
What are the key properties of methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate?
methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate has a molecular weight of 410.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 166465244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).