3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C30H30F3N9O2S — CID 25171842

About 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25171842) has the molecular formula C30H30F3N9O2S and a molecular weight of 637.69 g/mol. Its IUPAC name is 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 25171842
• Molecular Formula: C30H30F3N9O2S
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.22
• IUPAC Name: 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCN(CC)CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C30H30F3N9O2S/c1-5-40(6-2)16-27(43)37-29-34-13-26(45-29)24-15-42(39-38-24)25-9-20(8-7-18(25)3)28(44)36-22-10-21(30(31,32)33)11-23(12-22)41-14-19(4)35-17-41/h7-15,17H,5-6,16H2,1-4H3,(H,36,44)(H,34,37,43)
• InChIKey: JWEWAQVOAGAIAL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 25171842) is 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCN(CC)CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JWEWAQVOAGAIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N9O2S/c1-5-40(6-2)16-27(43)37-29-34-13-26(45-29)24-15-42(39-38-24)25-9-20(8-7-18(25)3)28(44)36-22-10-21(30(31,32)33)11-23(12-22)41-14-19(4)35-17-41/h7-15,17H,5-6,16H2,1-4H3,(H,36,44)(H,34,37,43).

What are the key properties of 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 637.69 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[2-(diethylamino)acetyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25171842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).