N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H23FN6O4S2 — CID 121398144

About N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398144) has the molecular formula C22H23FN6O4S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 121398144
• Molecular Formula: C22H23FN6O4S2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: Cc1cc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)sn1
• InChI: InChI=1S/C22H23FN6O4S2/c1-14-7-16(34-25-14)12-28-19-4-3-17(35(32,33)26-22(13-23)5-6-22)8-18(19)20(30)29(21(28)31)11-15-9-24-27(2)10-15/h3-4,7-10,26H,5-6,11-13H2,1-2H3
• InChIKey: PCGMIPYKRRQXDT-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398144) is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

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

The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1cc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)sn1.

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

The InChIKey is PCGMIPYKRRQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S2/c1-14-7-16(34-25-14)12-28-19-4-3-17(35(32,33)26-22(13-23)5-6-22)8-18(19)20(30)29(21(28)31)11-15-9-24-27(2)10-15/h3-4,7-10,26H,5-6,11-13H2,1-2H3.

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

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).