2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile

C24H24N4O2S — CID 15997017

IUPAC2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-12-16-31-24-26-21-17-19(22(29)27-13-5-2-6-14-27)9-10-20(21)23(30)28(24)15-11-18-7-3-1-4-8-18/h1,3-4,7-10,17H,2,5-6,11,13-16H2
InChIKeyQAGNDPWKXDRNRH-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.88
Rot. Bonds6

About 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile

2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile (PubChem CID 15997017) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
PubChem CID15997017
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C24H24N4O2S/c25-12-16-31-24-26-21-17-19(22(29)27-13-5-2-6-14-27)9-10-20(21)23(30)28(24)15-11-18-7-3-1-4-8-18/h1,3-4,7-10,17H,2,5-6,11,13-16H2
InChIKeyQAGNDPWKXDRNRH-UHFFFAOYSA-N
XLogP3.88
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile with MolForge

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569
7-(morpholine-4-carbonyl)-3-(2-phenylethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 23798581
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one
CID 22333573
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
3-benzyl-2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46360952
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
CID 3244121
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile (CID 15997017) is 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile is N#CCSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile?
The InChIKey is QAGNDPWKXDRNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c25-12-16-31-24-26-21-17-19(22(29)27-13-5-2-6-14-27)9-10-20(21)23(30)28(24)15-11-18-7-3-1-4-8-18/h1,3-4,7-10,17H,2,5-6,11,13-16H2.
What are the key properties of 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile?
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile has a molecular weight of 432.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 15997017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).