N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide

C18H25N3O2S — CID 73341031

IUPACN-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1NC(=O)C2CCCCC2N1
InChIInChI=1S/C18H25N3O2S/c1-11-7-3-5-9-14(11)19-16(22)12(2)24-18-20-15-10-6-4-8-13(15)17(23)21-18/h3,5,7,9,12-13,15,18,20H,4,6,8,10H2,1-2H3,(H,19,22)(H,21,23)
InChIKeyYLVIUZNZNWADFG-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.62
Rot. Bonds4

About N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide

N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 73341031) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID73341031
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1NC(=O)C2CCCCC2N1
InChIInChI=1S/C18H25N3O2S/c1-11-7-3-5-9-14(11)19-16(22)12(2)24-18-20-15-10-6-4-8-13(15)17(23)21-18/h3,5,7,9,12-13,15,18,20H,4,6,8,10H2,1-2H3,(H,19,22)(H,21,23)
InChIKeyYLVIUZNZNWADFG-UHFFFAOYSA-N
XLogP2.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-cyano-4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 73340992
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98493429
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
(2S)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 40938120
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319
[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-acetamido-2-cyclopentyl-N-(2-methylphenyl)acetamide
CID 47126825
cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium
CID 7450690
N-cyclopentyl-2-(2-methylsulfanylpropanoylamino)benzamide
CID 43077712
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-methylphenyl)propanamide
CID 3588018

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (CID 73341031) is N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is Cc1ccccc1NC(=O)C(C)SC1NC(=O)C2CCCCC2N1.
What is the InChIKey of N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is YLVIUZNZNWADFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-11-7-3-5-9-14(11)19-16(22)12(2)24-18-20-15-10-6-4-8-13(15)17(23)21-18/h3,5,7,9,12-13,15,18,20H,4,6,8,10H2,1-2H3,(H,19,22)(H,21,23).
What are the key properties of N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 347.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 73341031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).