N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride

C20H20ClF3N4OS — CID 138586634

About N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 138586634) has the molecular formula C20H20ClF3N4OS and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
• PubChem CID: 138586634
• Molecular Formula: C20H20ClF3N4OS
• Molecular Weight: 456.92 g/mol
• Exact Mass: 456.10
• IUPAC Name: N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride
• SMILES: CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(C(F)(F)F)c2)s1.Cl
• InChI: InChI=1S/C20H19F3N4OS.ClH/c1-12(28)25-17(9-13-5-7-14(11-24)8-6-13)19-27-26-18(29-19)15-3-2-4-16(10-15)20(21,22)23;/h2-8,10,17H,9,11,24H2,1H3,(H,25,28);1H
• InChIKey: XUGUNESZNOXQOR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.92
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?

The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride (CID 138586634) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?

The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(C(F)(F)F)c2)s1.Cl.

What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?

The InChIKey is XUGUNESZNOXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS.ClH/c1-12(28)25-17(9-13-5-7-14(11-24)8-6-13)19-27-26-18(29-19)15-3-2-4-16(10-15)20(21,22)23;/h2-8,10,17H,9,11,24H2,1H3,(H,25,28);1H.

What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride?

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 456.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 138586634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).