N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C27H25N5O2S — CID 55525509

IUPACN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1
InChIInChI=1S/C27H25N5O2S/c1-18-9-12-21(13-10-18)31(16-6-15-28)25(33)20(3)35-27-30-23-8-5-4-7-22(23)26(34)32(27)24-14-11-19(2)17-29-24/h4-5,7-14,17,20H,6,16H2,1-3H3
InChIKeyVWEZMVWFOSNNPO-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.83
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 55525509) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID55525509
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC NameN-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1
InChIInChI=1S/C27H25N5O2S/c1-18-9-12-21(13-10-18)31(16-6-15-28)25(33)20(3)35-27-30-23-8-5-4-7-22(23)26(34)32(27)24-14-11-19(2)17-29-24/h4-5,7-14,17,20H,6,16H2,1-3H3
InChIKeyVWEZMVWFOSNNPO-UHFFFAOYSA-N
XLogP4.83
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 25363838
N-(2-cyanoethyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42982113
(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
CID 8983556
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947563
2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 30338506
(2S)-N-(2-acetylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27947547
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 134037752
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317
ethyl 2-(N-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 55321004
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 55525509) is N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccc(N(CCC#N)C(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cn2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is VWEZMVWFOSNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-18-9-12-21(13-10-18)31(16-6-15-28)25(33)20(3)35-27-30-23-8-5-4-7-22(23)26(34)32(27)24-14-11-19(2)17-29-24/h4-5,7-14,17,20H,6,16H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 483.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 55525509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).