2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H21F3N4O3S — CID 55753334

IUPAC2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n(C)c(=O)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-13-8-9-16-14(10-13)20(32)29(3)21(27-16)33-12-19(31)28(2)11-18(30)26-17-7-5-4-6-15(17)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeySTAQUTLFZRVWET-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.45
Rot. Bonds6

About 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 55753334) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID55753334
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n(C)c(=O)c2c1
InChIInChI=1S/C22H21F3N4O3S/c1-13-8-9-16-14(10-13)20(32)29(3)21(27-16)33-12-19(31)28(2)11-18(30)26-17-7-5-4-6-15(17)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeySTAQUTLFZRVWET-UHFFFAOYSA-N
XLogP3.45
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 47044774
2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 31904271
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 46484603
2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25163639
2-(6-methyl-4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55733182
2-[(2-benzylsulfanylacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24981104
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
N-(2-ethylphenyl)-2-[methyl-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 2545703
2-hydroxy-N,4-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 31201311
2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4047137
2-[[(6S)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7100900
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 55753334) is 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is STAQUTLFZRVWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-13-8-9-16-14(10-13)20(32)29(3)21(27-16)33-12-19(31)28(2)11-18(30)26-17-7-5-4-6-15(17)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 478.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 55753334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).