N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3N3O4S — CID 44524288

About N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44524288) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524288
• Molecular Formula: C27H30F3N3O4S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O2S.C2HF3O2/c1-27-11-5-12-28(14-13-27)18-21-16-20(9-10-23(21)30-2)19-6-3-7-22(17-19)26-25(29)24-8-4-15-31-24;3-2(4,5)1(6)7/h3-4,6-10,15-17H,5,11-14,18H2,1-2H3,(H,26,29);(H,6,7)
• InChIKey: VEXUWGGDKXPWCX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44524288) is N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VEXUWGGDKXPWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.C2HF3O2/c1-27-11-5-12-28(14-13-27)18-21-16-20(9-10-23(21)30-2)19-6-3-7-22(17-19)26-25(29)24-8-4-15-31-24;3-2(4,5)1(6)7/h3-4,6-10,15-17H,5,11-14,18H2,1-2H3,(H,26,29);(H,6,7).

What are the key properties of N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.62 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).