N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide

C23H23F3N6O4S2 — CID 121398336

About N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398336) has the molecular formula C23H23F3N6O4S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 121398336
• Molecular Formula: C23H23F3N6O4S2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.12
• IUPAC Name: N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cc(C(F)(F)F)nn3C)c2=O)s1
• InChI: InChI=1S/C23H23F3N6O4S2/c1-13-27-10-15(37-13)12-32-20(33)17-9-16(38(35,36)29-22(2)6-7-22)4-5-18(17)31(21(32)34)11-14-8-19(23(24,25)26)28-30(14)3/h4-5,8-10,29H,6-7,11-12H2,1-3H3
• InChIKey: UHTWLFLBDMVREN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398336) is N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3cc(C(F)(F)F)nn3C)c2=O)s1.

What is the InChIKey of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The InChIKey is UHTWLFLBDMVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4S2/c1-13-27-10-15(37-13)12-32-20(33)17-9-16(38(35,36)29-22(2)6-7-22)4-5-18(17)31(21(32)34)11-14-8-19(23(24,25)26)28-30(14)3/h4-5,8-10,29H,6-7,11-12H2,1-3H3.

What are the key properties of N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide?

N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 568.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).