ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate

C22H28N4O3S — CID 163512959

IUPACethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cnc(N2CC[C@@]3(C[C@@H]2C)Oc2ccccc2[C@H]3N)cn1
InChIInChI=1S/C22H28N4O3S/c1-3-28-20(27)8-11-30-19-14-24-18(13-25-19)26-10-9-22(12-15(26)2)21(23)16-6-4-5-7-17(16)29-22/h4-7,13-15,21H,3,8-12,23H2,1-2H3/t15-,21+,22-/m0/s1
InChIKeyDEGFIJLDIZISHD-ARBPTSGCSA-N
MW428.56 g/mol
LogP3.34
Rot. Bonds6

About ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate

ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate (PubChem CID 163512959) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate
PubChem CID163512959
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Nameethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1cnc(N2CC[C@@]3(C[C@@H]2C)Oc2ccccc2[C@H]3N)cn1
InChIInChI=1S/C22H28N4O3S/c1-3-28-20(27)8-11-30-19-14-24-18(13-25-19)26-10-9-22(12-15(26)2)21(23)16-6-4-5-7-17(16)29-22/h4-7,13-15,21H,3,8-12,23H2,1-2H3/t15-,21+,22-/m0/s1
InChIKeyDEGFIJLDIZISHD-ARBPTSGCSA-N
XLogP3.34
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

sodium;5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazine-2-thiolate;(1'S,3R,5'R)-8'-(5-bromopyrazin-2-yl)spiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-3-amine;ethyl 3-[5-[(1'S,3R,5'R)-3-aminospiro[3H-1-benzofuran-2,3'-8-azabicyclo[3.2.1]octane]-8'-yl]pyrazin-2-yl]sulfanylpropanoate;ethyl 3-sulfanylpropanoate
CID 167658873
sodium;bromomethylcyclopropane;tert-butyl N-[(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]carbamate;(3R)-1'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine;formic acid;methane;5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate
CID 167609770
2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 139512216
ethyl 3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 15571631
ethyl (4S)-4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509556
methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
CID 166465244
sodium;tert-butyl N-[(1S)-1'-(6-bromo-3-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;ethyl 3-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2-pyridinyl]sulfanyl]propanoate;ethyl 3-sulfanylpropanoate;methane;5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyridine-2-thiolate
CID 159788522
ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate
CID 153362210
ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
CID 81137214
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6401510
methyl 3-[[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]propanoate
CID 155623278
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate (CID 163512959) is ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate is CCOC(=O)CCSc1cnc(N2CC[C@@]3(C[C@@H]2C)Oc2ccccc2[C@H]3N)cn1.
What is the InChIKey of ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate?
The InChIKey is DEGFIJLDIZISHD-ARBPTSGCSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-28-20(27)8-11-30-19-14-24-18(13-25-19)26-10-9-22(12-15(26)2)21(23)16-6-4-5-7-17(16)29-22/h4-7,13-15,21H,3,8-12,23H2,1-2H3/t15-,21+,22-/m0/s1.
What are the key properties of ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate?
ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate has a molecular weight of 428.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(2S,2'S,3R)-3-amino-2'-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 163512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).