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

C26H25F3N4O5S2 — CID 57413569

IUPAC2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Sc3ncc(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OCCOC
InChIInChI=1S/C26H25F3N4O5S2/c1-35-6-8-37-21-12-19-20(13-22(21)38-9-7-36-2)31-15-32-24(19)40-25-30-14-18(39-25)11-23(34)33-17-5-3-4-16(10-17)26(27,28)29/h3-5,10,12-15H,6-9,11H2,1-2H3,(H,33,34)
InChIKeyQDAJTTACVHWHMR-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.49
Rot. Bonds13

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

2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 57413569) has the molecular formula C26H25F3N4O5S2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID57413569
Molecular FormulaC26H25F3N4O5S2
Molecular Weight594.64 g/mol
Exact Mass594.12
IUPAC Name2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Sc3ncc(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OCCOC
InChIInChI=1S/C26H25F3N4O5S2/c1-35-6-8-37-21-12-19-20(13-22(21)38-9-7-36-2)31-15-32-24(19)40-25-30-14-18(39-25)11-23(34)33-17-5-3-4-16(10-17)26(27,28)29/h3-5,10,12-15H,6-9,11H2,1-2H3,(H,33,34)
InChIKeyQDAJTTACVHWHMR-UHFFFAOYSA-N
XLogP5.49
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46869851
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 155671397
2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 10394639
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 121479954
3,4-dimethoxy-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 16825478
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593348
N-(3-tert-butylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;ethane
CID 142379522
tert-butyl N-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]-N-(2-hydroxyethyl)carbamate
CID 87768621
2-[[5-(2-methoxyethylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43990843
[1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]pyrrolidin-3-yl] dihydrogen phosphate
CID 10394271
2-[4-(2-methoxyethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2126324
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 57413569) is 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is COCCOc1cc2ncnc(Sc3ncc(CC(=O)Nc4cccc(C(F)(F)F)c4)s3)c2cc1OCCOC.
What is the InChIKey of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QDAJTTACVHWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5S2/c1-35-6-8-37-21-12-19-20(13-22(21)38-9-7-36-2)31-15-32-24(19)40-25-30-14-18(39-25)11-23(34)33-17-5-3-4-16(10-17)26(27,28)29/h3-5,10,12-15H,6-9,11H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 594.64 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 57413569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).