5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane

C21H21F4N5O2S2 — CID 158051191

About 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane

5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane (PubChem CID 158051191) has the molecular formula C21H21F4N5O2S2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane
• PubChem CID: 158051191
• Molecular Formula: C21H21F4N5O2S2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.11
• IUPAC Name: 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane
• SMILES: Cc1cc(F)c(C(=O)Nc2csc(-c3nncn3[C@@H](C)C(F)(F)F)n2)cc1CC(=O)C1CC1.S
• InChI: InChI=1S/C21H19F4N5O2S.H2S/c1-10-5-15(22)14(6-13(10)7-16(31)12-3-4-12)19(32)27-17-8-33-20(28-17)18-29-26-9-30(18)11(2)21(23,24)25;/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,27,32);1H2/t11-;/m0./s1
• InChIKey: FJMSWLUAKCWATE-MERQFXBCSA-N
• XLogP: 4.86
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane?

The IUPAC name of 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane (CID 158051191) is 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane.

What is the SMILES notation for 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane?

The canonical SMILES for 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane is Cc1cc(F)c(C(=O)Nc2csc(-c3nncn3[C@@H](C)C(F)(F)F)n2)cc1CC(=O)C1CC1.S.

What is the InChIKey of 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane?

The InChIKey is FJMSWLUAKCWATE-MERQFXBCSA-N. The full InChI is InChI=1S/C21H19F4N5O2S.H2S/c1-10-5-15(22)14(6-13(10)7-16(31)12-3-4-12)19(32)27-17-8-33-20(28-17)18-29-26-9-30(18)11(2)21(23,24)25;/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,27,32);1H2/t11-;/m0./s1.

What are the key properties of 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane?

5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane has a molecular weight of 515.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-2-oxoethyl)-2-fluoro-4-methyl-N-[2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]benzamide;sulfane is sourced from PubChem (CID 158051191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).