5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C26H20F3N5O3S — CID 140503900

About 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 140503900) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 140503900
• Molecular Formula: C26H20F3N5O3S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.12
• IUPAC Name: 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: [H]/N=C(/NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N)c1csc2ccccc12
• InChI: InChI=1S/C26H20F3N5O3S/c1-12(30)22-21(24(35)34-23(31)16-11-38-18-6-4-3-5-13(16)18)33-25(37-22)15-7-9-17(36-2)20-14(15)8-10-19(32-20)26(27,28)29/h3-12H,30H2,1-2H3,(H2,31,34,35)/t12-/m0/s1
• InChIKey: JUGAOLAVWKGGRR-LBPRGKRZSA-N
• XLogP: 5.91
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 140503900) is 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is [H]/N=C(/NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N)c1csc2ccccc12.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is JUGAOLAVWKGGRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c1-12(30)22-21(24(35)34-23(31)16-11-38-18-6-4-3-5-13(16)18)33-25(37-22)15-7-9-17(36-2)20-14(15)8-10-19(32-20)26(27,28)29/h3-12H,30H2,1-2H3,(H2,31,34,35)/t12-/m0/s1.

What are the key properties of 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-N-(1-benzothiophene-3-carboximidoyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 140503900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).