N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3N3O4S — CID 44536814

About N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536814) has the molecular formula C27H30F3N3O4S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536814
• Molecular Formula: C27H30F3N3O4S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29N3O2S.C2HF3O2/c1-19-6-11-24(31-19)25(30)26-22-5-2-4-21(16-22)18-28-13-3-12-27(14-15-28)17-20-7-9-23(29)10-8-20;3-2(4,5)1(6)7/h2,4-11,16,29H,3,12-15,17-18H2,1H3,(H,26,30);(H,6,7)
• InChIKey: WUSWTFQKNFSQDQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• 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	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536814) is N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WUSWTFQKNFSQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.C2HF3O2/c1-19-6-11-24(31-19)25(30)26-22-5-2-4-21(16-22)18-28-13-3-12-27(14-15-28)17-20-7-9-23(29)10-8-20;3-2(4,5)1(6)7/h2,4-11,16,29H,3,12-15,17-18H2,1H3,(H,26,30);(H,6,7).

What are the key properties of N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(4-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-5-methylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).