2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide

C21H22N4O2S — CID 73340992

IUPAC2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1NC(=O)C(C#N)C(c2ccccc2)N1
InChIInChI=1S/C21H22N4O2S/c1-13-8-6-7-11-17(13)23-19(26)14(2)28-21-24-18(15-9-4-3-5-10-15)16(12-22)20(27)25-21/h3-11,14,16,18,21,24H,1-2H3,(H,23,26)(H,25,27)
InChIKeyCSFYDFRJBYVYOX-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.94
Rot. Bonds5

About 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide

2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 73340992) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID73340992
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1NC(=O)C(C#N)C(c2ccccc2)N1
InChIInChI=1S/C21H22N4O2S/c1-13-8-6-7-11-17(13)23-19(26)14(2)28-21-24-18(15-9-4-3-5-10-15)16(12-22)20(27)25-21/h3-11,14,16,18,21,24H,1-2H3,(H,23,26)(H,25,27)
InChIKeyCSFYDFRJBYVYOX-UHFFFAOYSA-N
XLogP2.94
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide with MolForge

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Related Compounds

N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
CID 73341031
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 84932483
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-[(3-bromophenyl)methylsulfanyl]-4-oxo-6-phenyl-1,3-diazinane-5-carbonitrile
CID 73340986
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
CID 8705609
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
2-[(2,2-diphenylacetyl)amino]-N-(2-methylphenyl)propanamide
CID 42702223
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide
CID 5279650

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide (CID 73340992) is 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)C(C)SC1NC(=O)C(C#N)C(c2ccccc2)N1.
What is the InChIKey of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is CSFYDFRJBYVYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-8-6-7-11-17(13)23-19(26)14(2)28-21-24-18(15-9-4-3-5-10-15)16(12-22)20(27)25-21/h3-11,14,16,18,21,24H,1-2H3,(H,23,26)(H,25,27).
What are the key properties of 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide?
2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 394.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 73340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).