cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone

C22H28N4OS — CID 72928120

IUPACcyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone
SMILESCSc1ccc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-28-18-6-2-16(3-7-18)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(27)17-4-5-17/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,23,24)
InChIKeyJYRZMJYQWHKLFT-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.42
Rot. Bonds4

About cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone

cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone (PubChem CID 72928120) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone
PubChem CID72928120
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Namecyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone
SMILESCSc1ccc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-28-18-6-2-16(3-7-18)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(27)17-4-5-17/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,23,24)
InChIKeyJYRZMJYQWHKLFT-UHFFFAOYSA-N
XLogP3.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone?
The IUPAC name of cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone (CID 72928120) is cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone.
What is the SMILES notation for cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone?
The canonical SMILES for cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone is CSc1ccc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone?
The InChIKey is JYRZMJYQWHKLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-28-18-6-2-16(3-7-18)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(27)17-4-5-17/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,23,24).
What are the key properties of cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone?
cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone has a molecular weight of 396.56 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1'-[(4-methylsulfanylphenyl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]methanone is sourced from PubChem (CID 72928120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).