2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C26H37N5OS — CID 154826836

IUPAC2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4cncn4Cc4ccccc4)CC3)NC12
InChIInChI=1S/C26H37N5OS/c1-19-6-5-9-23-25(19)28-24(29-26(23)32)17-33-22-10-12-30(13-11-22)16-21-14-27-18-31(21)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,22-25,28H,5-6,9-13,15-17H2,1H3,(H,29,32)
InChIKeyAMKPVDJJTQNQFI-UHFFFAOYSA-N
MW467.68 g/mol
LogP3.48
Rot. Bonds7

About 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826836) has the molecular formula C26H37N5OS and a molecular weight of 467.68 g/mol. Its IUPAC name is 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826836
Molecular FormulaC26H37N5OS
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4cncn4Cc4ccccc4)CC3)NC12
InChIInChI=1S/C26H37N5OS/c1-19-6-5-9-23-25(19)28-24(29-26(23)32)17-33-22-10-12-30(13-11-22)16-21-14-27-18-31(21)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,22-25,28H,5-6,9-13,15-17H2,1H3,(H,29,32)
InChIKeyAMKPVDJJTQNQFI-UHFFFAOYSA-N
XLogP3.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

3-(3,3-Dimethylbutyl)-2-(2-imidazol-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59555012
2-[2-(1-Methyl-4-phenylimidazol-2-yl)ethyl]-6-phenyl-1,3-diazinan-4-one
CID 165414878
6-methyl-3-[3-(5-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594286
6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 102594299
US10562891, Example 146
CID 154826829
2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 166596084
(2S)-2-amino-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-methylsulfanylbutan-1-one
CID 164608776
3-[(2-Aminophenyl)methyl]-4-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-5-(2-methylsulfanylethyl)-1-phenylpiperazin-2-one
CID 20711901
11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-methyl-14-oxo-N-(2-pyridin-2-ylethyl)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadec-15-ene-15-carboxamide
CID 72409514
2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 166595949
1-benzyl-4-{3-[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]propanoyl}piperazine
CID 45198996
N-(1-benzyl-3-pyrrolidinyl)-3-[1-(3,6-dimethyl-2-pyrazinyl)-4-piperidinyl]propanamide
CID 45228306

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826836) is 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(Cc4cncn4Cc4ccccc4)CC3)NC12.
What is the InChIKey of 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is AMKPVDJJTQNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5OS/c1-19-6-5-9-23-25(19)28-24(29-26(23)32)17-33-22-10-12-30(13-11-22)16-21-14-27-18-31(21)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,22-25,28H,5-6,9-13,15-17H2,1H3,(H,29,32).
What are the key properties of 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 467.68 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).