2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide

C23H18F4N4O4S — CID 44595987

About 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide

2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 44595987) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 44595987
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide
• SMILES: CC(C(=O)Nc1nc(-c2ccc(OC(F)(F)F)c(F)c2)cs1)c1cccc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C23H18F4N4O4S/c1-11(13-5-4-6-16-18(13)20(33)31(3)22(34)30(16)2)19(32)29-21-28-15(10-36-21)12-7-8-17(14(24)9-12)35-23(25,26)27/h4-11H,1-3H3,(H,28,29,32)
• InChIKey: JBMIIYLPVMAVKO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide (CID 44595987) is 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide is CC(C(=O)Nc1nc(-c2ccc(OC(F)(F)F)c(F)c2)cs1)c1cccc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is JBMIIYLPVMAVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-11(13-5-4-6-16-18(13)20(33)31(3)22(34)30(16)2)19(32)29-21-28-15(10-36-21)12-7-8-17(14(24)9-12)35-23(25,26)27/h4-11H,1-3H3,(H,28,29,32).

What are the key properties of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide?

2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 522.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 44595987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).