N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C46H42F6N10O5S2 — CID 158026151

About N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158026151) has the molecular formula C46H42F6N10O5S2 and a molecular weight of 993.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 158026151
• Molecular Formula: C46H42F6N10O5S2
• Molecular Weight: 993.03 g/mol
• Exact Mass: 992.27
• IUPAC Name: N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: CN(C)C(CN)c1nc(-c2ccccc2)cs1.CN(C)C(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2ccccc2)cs1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C23H20F3N5O2S.C13H17N3S.C10H5F3N2O3/c1-31(2)18(21-28-17(13-34-21)14-7-4-3-5-8-14)12-27-20(32)16-10-6-9-15(11-16)19-29-22(33-30-19)23(24,25)26;1-16(2)12(8-14)13-15-11(9-17-13)10-6-4-3-5-7-10;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-11,13,18H,12H2,1-2H3,(H,27,32);3-7,9,12H,8,14H2,1-2H3;1-4H,(H,16,17)
• InChIKey: FGQAGSXLQIIKEK-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 202.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.03
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158026151) is N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CN(C)C(CN)c1nc(-c2ccccc2)cs1.CN(C)C(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2ccccc2)cs1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is FGQAGSXLQIIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S.C13H17N3S.C10H5F3N2O3/c1-31(2)18(21-28-17(13-34-21)14-7-4-3-5-8-14)12-27-20(32)16-10-6-9-15(11-16)19-29-22(33-30-19)23(24,25)26;1-16(2)12(8-14)13-15-11(9-17-13)10-6-4-3-5-7-10;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-11,13,18H,12H2,1-2H3,(H,27,32);3-7,9,12H,8,14H2,1-2H3;1-4H,(H,16,17).

What are the key properties of N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 993.03 g/mol, XLogP of 9.74, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158026151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).