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

C21H32N4OS — CID 154826716

IUPAC8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccccn4)CC3)NC12
InChIInChI=1S/C21H32N4OS/c1-15-5-4-7-18-20(15)23-19(24-21(18)26)14-27-17-8-11-25(12-9-17)13-16-6-2-3-10-22-16/h2-3,6,10,15,17-20,23H,4-5,7-9,11-14H2,1H3,(H,24,26)
InChIKeyWRPSMCMFRNVXTM-UHFFFAOYSA-N
MW388.58 g/mol
LogP2.63
Rot. Bonds5

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

8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826716) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826716
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccccn4)CC3)NC12
InChIInChI=1S/C21H32N4OS/c1-15-5-4-7-18-20(15)23-19(24-21(18)26)14-27-17-8-11-25(12-9-17)13-16-6-2-3-10-22-16/h2-3,6,10,15,17-20,23H,4-5,7-9,11-14H2,1H3,(H,24,26)
InChIKeyWRPSMCMFRNVXTM-UHFFFAOYSA-N
XLogP2.63
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

US10562891, Example 281
CID 154826960
US10676446, Example 16
CID 155818276
N-cyclohexyl-3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinecarboxamide
CID 16187545
1-[1-[1-methyl-2-(methylthio)ethyl]-4-piperidyl]-N-(2-pyridylmethyl)isonipecotamide
CID 24790340
4-oxo-N-(pyridin-2-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
CID 76587071
4-oxo-N-(2-pyridin-2-ylethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
CID 76587100
US10562891, Example 80
CID 154826770
US10562891, Example 123
CID 154826807
US10562891, Example 145
CID 154826828
US10562891, Example 146
CID 154826829
US10562891, Example 151
CID 154826834
US10676446, Example 18
CID 155818278

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826716) is 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(Cc4ccccn4)CC3)NC12.
What is the InChIKey of 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is WRPSMCMFRNVXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-15-5-4-7-18-20(15)23-19(24-21(18)26)14-27-17-8-11-25(12-9-17)13-16-6-2-3-10-22-16/h2-3,6,10,15,17-20,23H,4-5,7-9,11-14H2,1H3,(H,24,26).
What are the key properties of 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 388.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).