N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C23H30F3N3O3S — CID 45480809

About N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45480809) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45480809
• Molecular Formula: C23H30F3N3O3S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)CN1CCCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3OS.C2HF3O2/c1-3-17(2)16-23-11-5-12-24(14-13-23)19-9-7-18(8-10-19)22-21(25)20-6-4-15-26-20;3-2(4,5)1(6)7/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,22,25);(H,6,7)
• InChIKey: FRXLDIMIQDEECK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45480809) is N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CCC(C)CN1CCCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FRXLDIMIQDEECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.C2HF3O2/c1-3-17(2)16-23-11-5-12-24(14-13-23)19-9-7-18(8-10-19)22-21(25)20-6-4-15-26-20;3-2(4,5)1(6)7/h4,6-10,15,17H,3,5,11-14,16H2,1-2H3,(H,22,25);(H,6,7).

What are the key properties of N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).