2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

C23H20F3N9O4S — CID 118961160

About 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118961160) has the molecular formula C23H20F3N9O4S and a molecular weight of 575.53 g/mol. Its IUPAC name is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 118961160
• Molecular Formula: C23H20F3N9O4S
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.13
• IUPAC Name: 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• SMILES: Cc1noc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
• InChI: InChI=1S/C23H20F3N9O4S/c1-10-5-13(6-27-17(10)23(24,25)26)20-31-14(8-40-20)30-19(36)11(2)35-9-28-18-16(35)21(37)34(22(38)33(18)4)7-15-29-12(3)32-39-15/h5-6,8-9,11H,7H2,1-4H3,(H,30,36)
• InChIKey: QOSHQIBEUQRVSD-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

The IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 118961160) is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

What is the SMILES notation for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

The canonical SMILES for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is Cc1noc(Cn2c(=O)c3c(ncn3C(C)C(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1.

What is the InChIKey of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

The InChIKey is QOSHQIBEUQRVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9O4S/c1-10-5-13(6-27-17(10)23(24,25)26)20-31-14(8-40-20)30-19(36)11(2)35-9-28-18-16(35)21(37)34(22(38)33(18)4)7-15-29-12(3)32-39-15/h5-6,8-9,11H,7H2,1-4H3,(H,30,36).

What are the key properties of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 575.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118961160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).