N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide

C20H19F3N6O4S2 — CID 118392601

About N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide

N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 118392601) has the molecular formula C20H19F3N6O4S2 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 118392601
• Molecular Formula: C20H19F3N6O4S2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.09
• IUPAC Name: N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1scnc1-c1nnc(NC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1
• InChI: InChI=1S/C20H19F3N6O4S2/c1-11-16(24-10-34-11)18-27-28-19(35-18)26-17(31)12-2-3-14(33-20(21,22)23)13(8-12)25-15(30)9-29-4-6-32-7-5-29/h2-3,8,10H,4-7,9H2,1H3,(H,25,30)(H,26,28,31)
• InChIKey: XZIDPKYODNVLBQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide (CID 118392601) is N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide is Cc1scnc1-c1nnc(NC(=O)c2ccc(OC(F)(F)F)c(NC(=O)CN3CCOCC3)c2)s1.

What is the InChIKey of N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is XZIDPKYODNVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4S2/c1-11-16(24-10-34-11)18-27-28-19(35-18)26-17(31)12-2-3-14(33-20(21,22)23)13(8-12)25-15(30)9-29-4-6-32-7-5-29/h2-3,8,10H,4-7,9H2,1H3,(H,25,30)(H,26,28,31).

What are the key properties of N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?

N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 528.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118392601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).