5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C27H26F3N5O3S — CID 162551312

About 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 162551312) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 162551312
• Molecular Formula: C27H26F3N5O3S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: CCCOc1ccc(-c2nc(C(=O)NCc3ccc(/C(N)=C/S)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C27H26F3N5O3S/c1-2-11-37-20-9-7-18(17-8-10-22(27(28,29)30)34-23(17)20)26-35-24(21(12-31)38-26)25(36)33-13-15-3-5-16(6-4-15)19(32)14-39/h3-10,14,39H,2,11-13,31-32H2,1H3,(H,33,36)/b19-14-
• InChIKey: CAVBPVXEWNMUGA-RGEXLXHISA-N
• XLogP: 5.27
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 162551312) is 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is CCCOc1ccc(-c2nc(C(=O)NCc3ccc(/C(N)=C/S)cc3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is CAVBPVXEWNMUGA-RGEXLXHISA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-2-11-37-20-9-7-18(17-8-10-22(27(28,29)30)34-23(17)20)26-35-24(21(12-31)38-26)25(36)33-13-15-3-5-16(6-4-15)19(32)14-39/h3-10,14,39H,2,11-13,31-32H2,1H3,(H,33,36)/b19-14-.

What are the key properties of 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-[[4-[(Z)-1-amino-2-sulfanylethenyl]phenyl]methyl]-2-[8-propoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 162551312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).