4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide

C21H22N4O3S — CID 42985932

IUPAC4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)25-20(28)16-6-4-5-7-17(16)24-21(25)29-13(3)19(27)23-15-10-8-14(9-11-15)18(22)26/h4-13H,1-3H3,(H2,22,26)(H,23,27)
InChIKeySITHFQJOOUADGH-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.20
Rot. Bonds6

About 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide

4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide (PubChem CID 42985932) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
PubChem CID42985932
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-12(2)25-20(28)16-6-4-5-7-17(16)24-21(25)29-13(3)19(27)23-15-10-8-14(9-11-15)18(22)26/h4-13H,1-3H3,(H2,22,26)(H,23,27)
InChIKeySITHFQJOOUADGH-UHFFFAOYSA-N
XLogP3.20
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
CID 8980730
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
2-[[(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoyl]amino]thiophene-3-carboxamide
CID 8726324
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 98303807
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
N-(2-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 42985106
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726369
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide?
The IUPAC name of 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide (CID 42985932) is 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide?
The canonical SMILES for 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide is CC(Sc1nc2ccccc2c(=O)n1C(C)C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide?
The InChIKey is SITHFQJOOUADGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12(2)25-20(28)16-6-4-5-7-17(16)24-21(25)29-13(3)19(27)23-15-10-8-14(9-11-15)18(22)26/h4-13H,1-3H3,(H2,22,26)(H,23,27).
What are the key properties of 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide?
4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide has a molecular weight of 410.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 42985932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).