1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one

C23H22N4O2S — CID 164977612

IUPAC1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4nccs4)cc3)ncnc2c1
InChIInChI=1S/C23H22N4O2S/c1-27(2)17-5-9-20-21(14-17)25-15-26-23(20)29-19-7-3-16(4-8-19)13-18(28)6-10-22-24-11-12-30-22/h3-5,7-9,11-12,14-15H,6,10,13H2,1-2H3
InChIKeyDZYGDPSABGOHIP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.69
Rot. Bonds8

About 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 164977612) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one
PubChem CID164977612
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one
SMILESCN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4nccs4)cc3)ncnc2c1
InChIInChI=1S/C23H22N4O2S/c1-27(2)17-5-9-20-21(14-17)25-15-26-23(20)29-19-7-3-16(4-8-19)13-18(28)6-10-22-24-11-12-30-22/h3-5,7-9,11-12,14-15H,6,10,13H2,1-2H3
InChIKeyDZYGDPSABGOHIP-UHFFFAOYSA-N
XLogP4.69
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one (CID 164977612) is 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one is CN(C)c1ccc2c(Oc3ccc(CC(=O)CCc4nccs4)cc3)ncnc2c1.
What is the InChIKey of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is DZYGDPSABGOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-27(2)17-5-9-20-21(14-17)25-15-26-23(20)29-19-7-3-16(4-8-19)13-18(28)6-10-22-24-11-12-30-22/h3-5,7-9,11-12,14-15H,6,10,13H2,1-2H3.
What are the key properties of 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one?
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 418.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 164977612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).