(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C22H25N3O2S — CID 8726289

IUPAC(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1
InChIInChI=1S/C22H25N3O2S/c1-14(2)25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(4)20(26)23-13-17-11-9-15(3)10-12-17/h5-12,14,16H,13H2,1-4H3,(H,23,26)/t16-/m1/s1
InChIKeyYLPYUAWPLLKVLH-MRXNPFEDSA-N
MW395.53 g/mol
LogP4.08
Rot. Bonds6

About (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 8726289) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID8726289
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1
InChIInChI=1S/C22H25N3O2S/c1-14(2)25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(4)20(26)23-13-17-11-9-15(3)10-12-17/h5-12,14,16H,13H2,1-4H3,(H,23,26)/t16-/m1/s1
InChIKeyYLPYUAWPLLKVLH-MRXNPFEDSA-N
XLogP4.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
(2S)-N-[(4-methoxyphenyl)methyl]-2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylpropanamide
CID 2086283
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 8726289) is (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is Cc1ccc(CNC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2C(C)C)cc1.
What is the InChIKey of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is YLPYUAWPLLKVLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14(2)25-21(27)18-7-5-6-8-19(18)24-22(25)28-16(4)20(26)23-13-17-11-9-15(3)10-12-17/h5-12,14,16H,13H2,1-4H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).