N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H26N4O2S — CID 16532258

IUPACN-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-10-12-19(13-11-17)29-23(31)20-8-4-5-9-21(20)27-24(29)32-18(2)22(30)28-25(16-26)14-6-3-7-15-25/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3,(H,28,30)
InChIKeyQMBSNPKPJQJHNA-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.52
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 16532258) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID16532258
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-10-12-19(13-11-17)29-23(31)20-8-4-5-9-21(20)27-24(29)32-18(2)22(30)28-25(16-26)14-6-3-7-15-25/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3,(H,28,30)
InChIKeyQMBSNPKPJQJHNA-UHFFFAOYSA-N
XLogP4.52
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 41101622
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112779482
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610477
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 42980258
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
N-(1-cyanocyclopentyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408654

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 16532258) is N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccc(-n2c(SC(C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is QMBSNPKPJQJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-10-12-19(13-11-17)29-23(31)20-8-4-5-9-21(20)27-24(29)32-18(2)22(30)28-25(16-26)14-6-3-7-15-25/h4-5,8-13,18H,3,6-7,14-15H2,1-2H3,(H,28,30).
What are the key properties of N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 446.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 16532258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).