2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H19F3N4O3S2 — CID 46869851

IUPAC2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OC
InChIInChI=1S/C23H19F3N4O3S2/c1-12-19(10-20(31)30-14-6-4-5-13(7-14)23(24,25)26)34-22(29-12)35-21-15-8-17(32-2)18(33-3)9-16(15)27-11-28-21/h4-9,11H,10H2,1-3H3,(H,30,31)
InChIKeyIDTKICISMRHRCL-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.76
Rot. Bonds7

About 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 46869851) has the molecular formula C23H19F3N4O3S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID46869851
Molecular FormulaC23H19F3N4O3S2
Molecular Weight520.56 g/mol
Exact Mass520.09
IUPAC Name2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OC
InChIInChI=1S/C23H19F3N4O3S2/c1-12-19(10-20(31)30-14-6-4-5-13(7-14)23(24,25)26)34-22(29-12)35-21-15-8-17(32-2)18(33-3)9-16(15)27-11-28-21/h4-9,11H,10H2,1-3H3,(H,30,31)
InChIKeyIDTKICISMRHRCL-UHFFFAOYSA-N
XLogP5.76
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57413569
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
CID 58267764
2-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163359995
4-methyl-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-5-carboxylate
CID 9154293
1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 58267923
2-[7-methoxy-4-(3-methoxyanilino)quinazolin-6-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 163360022
N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
2-[(2-methoxyphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998373
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 46869851) is 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc2ncnc(Sc3nc(C)c(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OC.
What is the InChIKey of 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IDTKICISMRHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S2/c1-12-19(10-20(31)30-14-6-4-5-13(7-14)23(24,25)26)34-22(29-12)35-21-15-8-17(32-2)18(33-3)9-16(15)27-11-28-21/h4-9,11H,10H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).