tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate

C21H28N2O4S — CID 130439284

IUPACtert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
SMILESCC1=C(C=CC2=C1COC2=O)C3CN4CCN(C[C@H]4CS3)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4S/c1-13-15(5-6-16-17(13)11-26-19(16)24)18-10-22-7-8-23(9-14(22)12-28-18)20(25)27-21(2,3)4/h5-6,14,18H,7-12H2,1-4H3/t14-,18?/m0/s1
InChIKeyVHCUHIGKEGFMNS-PIVQAISJSA-N
MW404.50 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate

tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate (PubChem CID 130439284) has the molecular formula C21H28N2O4S and a molecular weight of 404.50 g/mol. Its IUPAC name is tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
PubChem CID130439284
Molecular FormulaC21H28N2O4S
Molecular Weight404.50 g/mol
Exact Mass404.18
IUPAC Nametert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate
SMILESCC1=C(C=CC2=C1COC2=O)C3CN4CCN(C[C@H]4CS3)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4S/c1-13-15(5-6-16-17(13)11-26-19(16)24)18-10-22-7-8-23(9-14(22)12-28-18)20(25)27-21(2,3)4/h5-6,14,18H,7-12H2,1-4H3/t14-,18?/m0/s1
InChIKeyVHCUHIGKEGFMNS-PIVQAISJSA-N
XLogP2.70
TPSA84.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity622

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate with MolForge

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Related Compounds

US9604998, Example 55
CID 90350567
tert-butyl 4-[2-(4-fluoro-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 67517999
tert-butyl 4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 68431575
1-tert-butyl-4-[2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-ium-1-carboxylate
CID 68788948
1,1-Dimethylethyl-4-[2-fluoro-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate
CID 86647293
Tert-butyl 4-[2-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]-3-(trifluoromethyl)piperazine-1-carboxylate
CID 86694484
Tert-butyl 4-(1-oxo-1,3-dihydroisobenzofuran-5-yl)piperidine-1-carboxylate
CID 138971508
Ethyl 4-[(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 58089688
Ethyl 4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089757
Ethyl 4-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089787
Ethyl 3-(6-methyl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58758581
1-tert-butyl-4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-ium-1-carboxylate
CID 66643897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate?
The IUPAC name of tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate (CID 130439284) is tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate.
What is the SMILES notation for tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate?
The canonical SMILES for tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate is CC1=C(C=CC2=C1COC2=O)C3CN4CCN(C[C@H]4CS3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate?
The InChIKey is VHCUHIGKEGFMNS-PIVQAISJSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13-15(5-6-16-17(13)11-26-19(16)24)18-10-22-7-8-23(9-14(22)12-28-18)20(25)27-21(2,3)4/h5-6,14,18H,7-12H2,1-4H3/t14-,18?/m0/s1.
What are the key properties of tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate?
tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine-8-carboxylate is sourced from PubChem (CID 130439284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).