2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone

C21H28N4O2S — CID 72841819

IUPAC2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCc2[nH]cnc2C12CCN(C(=O)Cc1csc(C(C)=O)c1)CC2
InChIInChI=1S/C21H28N4O2S/c1-3-7-25-8-4-17-20(23-14-22-17)21(25)5-9-24(10-6-21)19(27)12-16-11-18(15(2)26)28-13-16/h11,13-14H,3-10,12H2,1-2H3,(H,22,23)
InChIKeyXNHAMQDQMQFTCL-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.00
Rot. Bonds5

About 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone

2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone (PubChem CID 72841819) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
PubChem CID72841819
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCc2[nH]cnc2C12CCN(C(=O)Cc1csc(C(C)=O)c1)CC2
InChIInChI=1S/C21H28N4O2S/c1-3-7-25-8-4-17-20(23-14-22-17)21(25)5-9-24(10-6-21)19(27)12-16-11-18(15(2)26)28-13-16/h11,13-14H,3-10,12H2,1-2H3,(H,22,23)
InChIKeyXNHAMQDQMQFTCL-UHFFFAOYSA-N
XLogP3.00
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone (CID 72841819) is 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone is CCCN1CCc2[nH]cnc2C12CCN(C(=O)Cc1csc(C(C)=O)c1)CC2.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The InChIKey is XNHAMQDQMQFTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-7-25-8-4-17-20(23-14-22-17)21(25)5-9-24(10-6-21)19(27)12-16-11-18(15(2)26)28-13-16/h11,13-14H,3-10,12H2,1-2H3,(H,22,23).
What are the key properties of 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone has a molecular weight of 400.55 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 72841819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).