N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C24H25F3N4O2S — CID 44524453

IUPACN-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4S.C2HF3O2/c1-26(2)14-13-23-15-16-7-9-17(10-8-16)20-11-12-21(27-20)22-24-18-5-3-4-6-19(18)25-22;3-2(4,5)1(6)7/h3-12,23H,13-15H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyDQJNRRIDOIFMOK-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.24
Rot. Bonds7

About N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44524453) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID44524453
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC NameN-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4S.C2HF3O2/c1-26(2)14-13-23-15-16-7-9-17(10-8-16)20-11-12-21(27-20)22-24-18-5-3-4-6-19(18)25-22;3-2(4,5)1(6)7/h3-12,23H,13-15H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyDQJNRRIDOIFMOK-UHFFFAOYSA-N
XLogP5.24
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 44524453) is N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CN(C)CCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is DQJNRRIDOIFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S.C2HF3O2/c1-26(2)14-13-23-15-16-7-9-17(10-8-16)20-11-12-21(27-20)22-24-18-5-3-4-6-19(18)25-22;3-2(4,5)1(6)7/h3-12,23H,13-15H2,1-2H3,(H,24,25);(H,6,7).
What are the key properties of N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 490.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).