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

C21H17FN4O3S — CID 2102674

IUPAC2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1
InChIInChI=1S/C21H17FN4O3S/c1-13-10-18(25-29-13)24-19(27)12-30-21-23-17-5-3-2-4-16(17)20(28)26(21)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyBBSURDSGIWATKD-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.61
Rot. Bonds6

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

2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2102674) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID2102674
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1
InChIInChI=1S/C21H17FN4O3S/c1-13-10-18(25-29-13)24-19(27)12-30-21-23-17-5-3-2-4-16(17)20(28)26(21)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H,24,25,27)
InChIKeyBBSURDSGIWATKD-UHFFFAOYSA-N
XLogP3.61
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide with MolForge

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Related Compounds

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
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2429821
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563366
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2608338
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2609971
N-(5-methyl-1,2-oxazol-3-yl)-2-{[6-methyl-4-oxo-3-(2-phenylethyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 4065616
2-[(4-benzylidene-5-oxo-1-phenyl-4,5-dihydro-1H-imidazol-2-yl)thio]-N-(5-methyl-3-isoxazolyl)butanamide
CID 5293010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2102674) is 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is BBSURDSGIWATKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-13-10-18(25-29-13)24-19(27)12-30-21-23-17-5-3-2-4-16(17)20(28)26(21)11-14-6-8-15(22)9-7-14/h2-10H,11-12H2,1H3,(H,24,25,27).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 424.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2102674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).