2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid

C21H25N3O7S — CID 71228446

IUPAC2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(OCc2noc(-c3cc4cc(S(=O)O)ccc4o3)n2)CC1
InChIInChI=1S/C21H25N3O7S/c1-21(2,3)30-20(25)24-8-6-14(7-9-24)28-12-18-22-19(31-23-18)17-11-13-10-15(32(26)27)4-5-16(13)29-17/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyGZBNBPIWQKGOJO-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.98
Rot. Bonds5

About 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid

2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid (PubChem CID 71228446) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid
PubChem CID71228446
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(OCc2noc(-c3cc4cc(S(=O)O)ccc4o3)n2)CC1
InChIInChI=1S/C21H25N3O7S/c1-21(2,3)30-20(25)24-8-6-14(7-9-24)28-12-18-22-19(31-23-18)17-11-13-10-15(32(26)27)4-5-16(13)29-17/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,26,27)
InChIKeyGZBNBPIWQKGOJO-UHFFFAOYSA-N
XLogP3.98
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127586
tert-butyl 4-[[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022777
tert-butyl 4-[[5-[4-(propylcarbamoyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022723
tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 143388143
tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 86280107
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 4-[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]piperidine-1-carboxylate
CID 90467663
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid?
The IUPAC name of 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid (CID 71228446) is 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid.
What is the SMILES notation for 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid?
The canonical SMILES for 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid is CC(C)(C)OC(=O)N1CCC(OCc2noc(-c3cc4cc(S(=O)O)ccc4o3)n2)CC1.
What is the InChIKey of 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid?
The InChIKey is GZBNBPIWQKGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-21(2,3)30-20(25)24-8-6-14(7-9-24)28-12-18-22-19(31-23-18)17-11-13-10-15(32(26)27)4-5-16(13)29-17/h4-5,10-11,14H,6-9,12H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid?
2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid has a molecular weight of 463.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid is sourced from PubChem (CID 71228446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).