N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H21ClF3N3O2S — CID 16517303

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C22H21ClF3N3O2S/c1-13(2)10-11-29-20(31)14-6-3-4-9-17(14)27-21(29)32-12-18(30)28-19-15(22(24,25)26)7-5-8-16(19)23/h3-9,13H,10-12H2,1-2H3,(H,28,30)
InChIKeyTZSQXJNJOWSYMI-UHFFFAOYSA-N
MW483.94 g/mol
LogP5.85
Rot. Bonds7

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16517303) has the molecular formula C22H21ClF3N3O2S and a molecular weight of 483.94 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID16517303
Molecular FormulaC22H21ClF3N3O2S
Molecular Weight483.94 g/mol
Exact Mass483.10
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C22H21ClF3N3O2S/c1-13(2)10-11-29-20(31)14-6-3-4-9-17(14)27-21(29)32-12-18(30)28-19-15(22(24,25)26)7-5-8-16(19)23/h3-9,13H,10-12H2,1-2H3,(H,28,30)
InChIKeyTZSQXJNJOWSYMI-UHFFFAOYSA-N
XLogP5.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2484951
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-(2,6-dichlorophenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7876168
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517234
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(2-chloro-6-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 46925073
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
N-[4-(dimethylamino)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713160
N-(2,6-dichlorophenyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16517547
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4963856

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16517303) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(C)CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is TZSQXJNJOWSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S/c1-13(2)10-11-29-20(31)14-6-3-4-9-17(14)27-21(29)32-12-18(30)28-19-15(22(24,25)26)7-5-8-16(19)23/h3-9,13H,10-12H2,1-2H3,(H,28,30).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 483.94 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16517303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).