N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C21H20F3N5O4S3 — CID 23645869

About N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 23645869) has the molecular formula C21H20F3N5O4S3 and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

• Compound Name: N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• PubChem CID: 23645869
• Molecular Formula: C21H20F3N5O4S3
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.06
• IUPAC Name: N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• SMILES: CC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
• InChI: InChI=1S/C21H20F3N5O4S3/c1-12(17(30)26-19-27-28-20(34)35-19)25-18(31)16(10-13-6-3-2-4-7-13)29-36(32,33)15-9-5-8-14(11-15)21(22,23)24/h2-9,11-12,16,29H,10H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)
• InChIKey: OMBKWZNZMXWHMG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 133.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The IUPAC name of N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 23645869) is N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

What is the SMILES notation for N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The canonical SMILES for N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1.

What is the InChIKey of N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The InChIKey is OMBKWZNZMXWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S3/c1-12(17(30)26-19-27-28-20(34)35-19)25-18(31)16(10-13-6-3-2-4-7-13)29-36(32,33)15-9-5-8-14(11-15)21(22,23)24/h2-9,11-12,16,29H,10H2,1H3,(H,25,31)(H,28,34)(H,26,27,30).

What are the key properties of N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 559.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 23645869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).