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

C30H30F3N3O4S — CID 44536848

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

N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536848) has the molecular formula C30H30F3N3O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536848
• Molecular Formula: C30H30F3N3O4S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccc(CN2CCCN(Cc3cccc(O)c3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29N3O2S.C2HF3O2/c32-25-10-4-7-22(17-25)20-31-13-5-12-30(14-15-31)19-21-6-3-9-24(16-21)29-28(33)27-18-23-8-1-2-11-26(23)34-27;3-2(4,5)1(6)7/h1-4,6-11,16-18,32H,5,12-15,19-20H2,(H,29,33);(H,6,7)
• InChIKey: MYQRYKFWPIKCLR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536848) is N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(Cc3cccc(O)c3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F.

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

The InChIKey is MYQRYKFWPIKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S.C2HF3O2/c32-25-10-4-7-22(17-25)20-31-13-5-12-30(14-15-31)19-21-6-3-9-24(16-21)29-28(33)27-18-23-8-1-2-11-26(23)34-27;3-2(4,5)1(6)7/h1-4,6-11,16-18,32H,5,12-15,19-20H2,(H,29,33);(H,6,7).

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

N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.65 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).