N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C24H25F3N4O4S2 — CID 44525219

IUPACN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2S2.C2HF3O2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22;3-2(4,5)1(6)7/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26);(H,6,7)
InChIKeyBRIQUJNCJOTPMW-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.62
Rot. Bonds9

About N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44525219) has the molecular formula C24H25F3N4O4S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44525219
Molecular FormulaC24H25F3N4O4S2
Molecular Weight554.62 g/mol
Exact Mass554.13
IUPAC NameN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2S2.C2HF3O2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22;3-2(4,5)1(6)7/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26);(H,6,7)
InChIKeyBRIQUJNCJOTPMW-UHFFFAOYSA-N
XLogP4.62
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 44525219) is N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRIQUJNCJOTPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2.C2HF3O2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22;3-2(4,5)1(6)7/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26);(H,6,7).
What are the key properties of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.62 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).