N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide

C22H20FN5O4S — CID 15886046

IUPACN-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1csc(NC(C)=O)n1
InChIInChI=1S/C22H20FN5O4S/c1-11-4-15(23)17(6-18(11)30)28-21-14-5-19(31-3)20(7-16(14)24-10-25-21)32-8-13-9-33-22(27-13)26-12(2)29/h4-7,9-10,30H,8H2,1-3H3,(H,24,25,28)(H,26,27,29)
InChIKeyHEHSEBKIHUALBC-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.53
Rot. Bonds7

About N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 15886046) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID15886046
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC NameN-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1csc(NC(C)=O)n1
InChIInChI=1S/C22H20FN5O4S/c1-11-4-15(23)17(6-18(11)30)28-21-14-5-19(31-3)20(7-16(14)24-10-25-21)32-8-13-9-33-22(27-13)26-12(2)29/h4-7,9-10,30H,8H2,1-3H3,(H,24,25,28)(H,26,27,29)
InChIKeyHEHSEBKIHUALBC-UHFFFAOYSA-N
XLogP4.53
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 15886046) is N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCc1csc(NC(C)=O)n1.
What is the InChIKey of N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HEHSEBKIHUALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-11-4-15(23)17(6-18(11)30)28-21-14-5-19(31-3)20(7-16(14)24-10-25-21)32-8-13-9-33-22(27-13)26-12(2)29/h4-7,9-10,30H,8H2,1-3H3,(H,24,25,28)(H,26,27,29).
What are the key properties of N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-fluoro-5-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 15886046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).