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

C27H30F3N3O4S — CID 44524116

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

N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44524116) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[4-[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-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524116
• Molecular Formula: C27H30F3N3O4S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O2S.C2HF3O2/c1-27-12-4-13-28(15-14-27)18-21-17-20(8-11-23(21)30-2)19-6-9-22(10-7-19)26-25(29)24-5-3-16-31-24;3-2(4,5)1(6)7/h3,5-11,16-17H,4,12-15,18H2,1-2H3,(H,26,29);(H,6,7)
• InChIKey: WQODRKFNGLIBBB-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-[4-[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-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44524116) is N-[4-[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-[4-[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-[4-[4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1CN1CCCN(C)CC1.O=C(O)C(F)(F)F.

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

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

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

N-[4-[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-[4-[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 44524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).