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

C22H21N5O4S — CID 15886038

IUPACN-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc2c(Nc3ccc(C)c(O)c3)ncnc2cc1OCc1csc(NC(C)=O)n1
InChIInChI=1S/C22H21N5O4S/c1-12-4-5-14(6-18(12)29)26-21-16-7-19(30-3)20(8-17(16)23-11-24-21)31-9-15-10-32-22(27-15)25-13(2)28/h4-8,10-11,29H,9H2,1-3H3,(H,23,24,26)(H,25,27,28)
InChIKeyHFSJQSNZGGBYPV-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.39
Rot. Bonds7

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

N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 15886038) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID15886038
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC NameN-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1cc2c(Nc3ccc(C)c(O)c3)ncnc2cc1OCc1csc(NC(C)=O)n1
InChIInChI=1S/C22H21N5O4S/c1-12-4-5-14(6-18(12)29)26-21-16-7-19(30-3)20(8-17(16)23-11-24-21)31-9-15-10-32-22(27-15)25-13(2)28/h4-8,10-11,29H,9H2,1-3H3,(H,23,24,26)(H,25,27,28)
InChIKeyHFSJQSNZGGBYPV-UHFFFAOYSA-N
XLogP4.39
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 15886038) is N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is COc1cc2c(Nc3ccc(C)c(O)c3)ncnc2cc1OCc1csc(NC(C)=O)n1.
What is the InChIKey of N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HFSJQSNZGGBYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-12-4-5-14(6-18(12)29)26-21-16-7-19(30-3)20(8-17(16)23-11-24-21)31-9-15-10-32-22(27-15)25-13(2)28/h4-8,10-11,29H,9H2,1-3H3,(H,23,24,26)(H,25,27,28).
What are the key properties of N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-hydroxy-4-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 15886038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).