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

C22H26N2O4S — CID 164688286

IUPAC1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(CN2CCC3(CC2)OCCc2cc(C(=O)O)sc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(2)20(25)16-5-3-15(4-6-16)14-24-10-8-22(9-11-24)19-17(7-12-28-22)13-18(29-19)21(26)27/h3-6,13H,7-12,14H2,1-2H3,(H,26,27)
InChIKeySULWBVUIYGUMPF-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.21
Rot. Bonds4

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

1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164688286) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164688286
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCN(C)C(=O)c1ccc(CN2CCC3(CC2)OCCc2cc(C(=O)O)sc23)cc1
InChIInChI=1S/C22H26N2O4S/c1-23(2)20(25)16-5-3-15(4-6-16)14-24-10-8-22(9-11-24)19-17(7-12-28-22)13-18(29-19)21(26)27/h3-6,13H,7-12,14H2,1-2H3,(H,26,27)
InChIKeySULWBVUIYGUMPF-UHFFFAOYSA-N
XLogP3.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164688286) is 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is CN(C)C(=O)c1ccc(CN2CCC3(CC2)OCCc2cc(C(=O)O)sc23)cc1.
What is the InChIKey of 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is SULWBVUIYGUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-23(2)20(25)16-5-3-15(4-6-16)14-24-10-8-22(9-11-24)19-17(7-12-28-22)13-18(29-19)21(26)27/h3-6,13H,7-12,14H2,1-2H3,(H,26,27).
What are the key properties of 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 414.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164688286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).