2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile

C22H22N4OS — CID 3244121

IUPAC2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H22N4OS/c23-11-14-28-22-24-20-10-9-18(25-12-5-2-6-13-25)15-19(20)21(27)26(22)16-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,12-14,16H2
InChIKeyODOKSMLEXKTXEG-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.05
Rot. Bonds5

About 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile

2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile (PubChem CID 3244121) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
PubChem CID3244121
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
SMILESN#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H22N4OS/c23-11-14-28-22-24-20-10-9-18(25-12-5-2-6-13-25)15-19(20)21(27)26(22)16-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,12-14,16H2
InChIKeyODOKSMLEXKTXEG-UHFFFAOYSA-N
XLogP4.05
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
CID 5189516
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
2-[2-(3-amino-5-methylpyrazol-1-yl)-2-oxoethyl]sulfanyl-3-benzyl-6-morpholin-4-ylquinazolin-4-one
CID 23910304
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 3374219
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27947366

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile (CID 3244121) is 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile is N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile?
The InChIKey is ODOKSMLEXKTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c23-11-14-28-22-24-20-10-9-18(25-12-5-2-6-13-25)15-19(20)21(27)26(22)16-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,12-14,16H2.
What are the key properties of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile?
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile has a molecular weight of 390.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 3244121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).