2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C21H18N4O3S — CID 2557016

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1
InChIInChI=1S/C21H18N4O3S/c1-14-11-18(24-28-14)23-19(26)13-29-21-22-17-10-6-5-9-16(17)20(27)25(21)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,23,24,26)
InChIKeyYPDPCGRYBOFGQL-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.47
Rot. Bonds6

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2557016) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2557016
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1
InChIInChI=1S/C21H18N4O3S/c1-14-11-18(24-28-14)23-19(26)13-29-21-22-17-10-6-5-9-16(17)20(27)25(21)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,23,24,26)
InChIKeyYPDPCGRYBOFGQL-UHFFFAOYSA-N
XLogP3.47
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Cim-0216
CID 42887770
2-(6-Amino-4-oxo-1-m-tolyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651484
2-[(3-cyclopentyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 1305053
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-(5-methyl-3-isoxazolyl)butanamide
CID 2941476
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 135420430
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2081892
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2376084
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2429821
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2562743
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563366
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2570052
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2608338

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2557016) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)no1.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is YPDPCGRYBOFGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14-11-18(24-28-14)23-19(26)13-29-21-22-17-10-6-5-9-16(17)20(27)25(21)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,23,24,26).
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).