4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide

C23H19F3N4O3S — CID 30685598

IUPAC4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)33-16-9-7-15(8-10-16)12-17-13-27-22(34-17)29-20(31)6-3-11-30-14-28-19-5-2-1-4-18(19)21(30)32/h1-2,4-5,7-10,13-14H,3,6,11-12H2,(H,27,29,31)
InChIKeyUSJMKJDRWKGURF-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.76
Rot. Bonds8

About 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide

4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide (PubChem CID 30685598) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
PubChem CID30685598
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)33-16-9-7-15(8-10-16)12-17-13-27-22(34-17)29-20(31)6-3-11-30-14-28-19-5-2-1-4-18(19)21(30)32/h1-2,4-5,7-10,13-14H,3,6,11-12H2,(H,27,29,31)
InChIKeyUSJMKJDRWKGURF-UHFFFAOYSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide (CID 30685598) is 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide is O=C(CCCn1cnc2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide?
The InChIKey is USJMKJDRWKGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)33-16-9-7-15(8-10-16)12-17-13-27-22(34-17)29-20(31)6-3-11-30-14-28-19-5-2-1-4-18(19)21(30)32/h1-2,4-5,7-10,13-14H,3,6,11-12H2,(H,27,29,31).
What are the key properties of 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide?
4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 488.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxoquinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 30685598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).