5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C25H19F3N4O3S — CID 70328943

About 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 70328943) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 70328943
• Molecular Formula: C25H19F3N4O3S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.11
• IUPAC Name: 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)NCc3ccc4sccc4c3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H19F3N4O3S/c1-34-17-5-3-16(15-4-7-20(25(26,27)28)31-21(15)17)24-32-22(18(11-29)35-24)23(33)30-12-13-2-6-19-14(10-13)8-9-36-19/h2-10H,11-12,29H2,1H3,(H,30,33)
• InChIKey: VHCMGVLZNSRNPP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 103.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 70328943) is 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3ccc4sccc4c3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is VHCMGVLZNSRNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-34-17-5-3-16(15-4-7-20(25(26,27)28)31-21(15)17)24-32-22(18(11-29)35-24)23(33)30-12-13-2-6-19-14(10-13)8-9-36-19/h2-10H,11-12,29H2,1H3,(H,30,33).

What are the key properties of 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-(1-benzothiophen-5-ylmethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70328943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).