2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C20H28N4O2S — CID 138697344

IUPAC2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CCN(C)C)CC3)nc12
InChIInChI=1S/C20H28N4O2S/c1-14-5-4-6-16-19(14)21-17(22-20(16)26)13-27-15-7-11-24(12-8-15)18(25)9-10-23(2)3/h4-6,15H,7-13H2,1-3H3,(H,21,22,26)
InChIKeyICRWVRBCYORPJL-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.41
Rot. Bonds6

About 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 138697344) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID138697344
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CCN(C)C)CC3)nc12
InChIInChI=1S/C20H28N4O2S/c1-14-5-4-6-16-19(14)21-17(22-20(16)26)13-27-15-7-11-24(12-8-15)18(25)9-10-23(2)3/h4-6,15H,7-13H2,1-3H3,(H,21,22,26)
InChIKeyICRWVRBCYORPJL-UHFFFAOYSA-N
XLogP2.41
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
2-[[1-(3-hydroxypropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 142611388
2-[[1-[(2R)-2,6-diaminohexanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696788
2-[[4-[(dimethylamino)methyl]cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696987
2-[[1-(3-aminopropyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696319
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
2-[(4,4-dimethylcycloheptyl)sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 155428571
2-[[1-(2-amino-4-iminobut-2-enyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 174035669
2-[[(1S,4R)-4-aminocycloheptyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 138696754
N-[3-[[4-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162332854
2-(cyclobutylmethylsulfanylmethyl)-8-methyl-3H-quinazolin-4-one
CID 159857248
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 138697344) is 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CSC3CCN(C(=O)CCN(C)C)CC3)nc12.
What is the InChIKey of 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is ICRWVRBCYORPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14-5-4-6-16-19(14)21-17(22-20(16)26)13-27-15-7-11-24(12-8-15)18(25)9-10-23(2)3/h4-6,15H,7-13H2,1-3H3,(H,21,22,26).
What are the key properties of 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 388.54 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 138697344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).