1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C18H21N3O4S — CID 164696752

IUPAC1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(Cc3nc(C4CC4)no3)CC1)OCC2
InChIInChI=1S/C18H21N3O4S/c22-17(23)13-9-12-3-8-24-18(15(12)26-13)4-6-21(7-5-18)10-14-19-16(20-25-14)11-1-2-11/h9,11H,1-8,10H2,(H,22,23)
InChIKeyJSJLPVWFPFWNOR-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.77
Rot. Bonds4

About 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164696752) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164696752
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(Cc3nc(C4CC4)no3)CC1)OCC2
InChIInChI=1S/C18H21N3O4S/c22-17(23)13-9-12-3-8-24-18(15(12)26-13)4-6-21(7-5-18)10-14-19-16(20-25-14)11-1-2-11/h9,11H,1-8,10H2,(H,22,23)
InChIKeyJSJLPVWFPFWNOR-UHFFFAOYSA-N
XLogP2.77
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid with MolForge

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Related Compounds

1'-[2-(1,4-dioxan-2-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 163311020
1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695498
1'-(2-methylpyrimidin-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692421
1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696774
1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 163318439
1'-(benzenesulfonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696246
1'-(2-amino-2-oxoethyl)-N-(oxan-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 170506403
2-[2-(4-methylpiperazine-1-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]acetamide
CID 170510981
5-[(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 163312018
1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696098
3-[1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
CID 62217364

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164696752) is 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(Cc3nc(C4CC4)no3)CC1)OCC2.
What is the InChIKey of 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is JSJLPVWFPFWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-17(23)13-9-12-3-8-24-18(15(12)26-13)4-6-21(7-5-18)10-14-19-16(20-25-14)11-1-2-11/h9,11H,1-8,10H2,(H,22,23).
What are the key properties of 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164696752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).