1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine

C28H30F3N5OS — CID 143424630

IUPAC1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine
SMILESC=C(N)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3N5OS/c1-18(32)27-25(37-19(2)21-6-4-5-7-22(21)28(29,30)31)15-26(38-27)36-17-33-23-9-8-20(14-24(23)36)16-35-12-10-34(3)11-13-35/h4-9,14-15,17,19H,1,10-13,16,32H2,2-3H3
InChIKeyAWQBHJDOKIHDDP-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.92
Rot. Bonds7

About 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine

1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine (PubChem CID 143424630) has the molecular formula C28H30F3N5OS and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine.

Molecular Properties

Compound Name1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine
PubChem CID143424630
Molecular FormulaC28H30F3N5OS
Molecular Weight541.64 g/mol
Exact Mass541.21
IUPAC Name1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine
SMILESC=C(N)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3N5OS/c1-18(32)27-25(37-19(2)21-6-4-5-7-22(21)28(29,30)31)15-26(38-27)36-17-33-23-9-8-20(14-24(23)36)16-35-12-10-34(3)11-13-35/h4-9,14-15,17,19H,1,10-13,16,32H2,2-3H3
InChIKeyAWQBHJDOKIHDDP-UHFFFAOYSA-N
XLogP5.92
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine?
The IUPAC name of 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine (CID 143424630) is 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine.
What is the SMILES notation for 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine?
The canonical SMILES for 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine is C=C(N)c1sc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine?
The InChIKey is AWQBHJDOKIHDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5OS/c1-18(32)27-25(37-19(2)21-6-4-5-7-22(21)28(29,30)31)15-26(38-27)36-17-33-23-9-8-20(14-24(23)36)16-35-12-10-34(3)11-13-35/h4-9,14-15,17,19H,1,10-13,16,32H2,2-3H3.
What are the key properties of 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine?
1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine has a molecular weight of 541.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]ethenamine is sourced from PubChem (CID 143424630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).