1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

C32H27F3N4O3S — CID 44525142

IUPAC1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N4OS.C2HF3O2/c1-19-29(20(2)35-34-19)24-10-6-8-22(14-24)17-31-16-21-7-5-9-23(13-21)25-15-28(36-18-25)30-32-26-11-3-4-12-27(26)33-30;3-2(4,5)1(6)7/h3-15,18,31H,16-17H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyQFEXTIXNQBQHHG-UHFFFAOYSA-N
MW604.65 g/mol
LogP8.15
Rot. Bonds7

About 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525142) has the molecular formula C32H27F3N4O3S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44525142
Molecular FormulaC32H27F3N4O3S
Molecular Weight604.65 g/mol
Exact Mass604.18
IUPAC Name1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1-c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N4OS.C2HF3O2/c1-19-29(20(2)35-34-19)24-10-6-8-22(14-24)17-31-16-21-7-5-9-23(13-21)25-15-28(36-18-25)30-32-26-11-3-4-12-27(26)33-30;3-2(4,5)1(6)7/h3-15,18,31H,16-17H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyQFEXTIXNQBQHHG-UHFFFAOYSA-N
XLogP8.15
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44525142) is 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1cccc(CNCc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is QFEXTIXNQBQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4OS.C2HF3O2/c1-19-29(20(2)35-34-19)24-10-6-8-22(14-24)17-31-16-21-7-5-9-23(13-21)25-15-28(36-18-25)30-32-26-11-3-4-12-27(26)33-30;3-2(4,5)1(6)7/h3-15,18,31H,16-17H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 604.65 g/mol, XLogP of 8.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-N-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).