1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone

C25H21F3N6OS — CID 71679143

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone
SMILESO=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H21F3N6OS/c26-25(27,28)17-6-5-16-7-8-34(20(16)13-17)14-21(35)32-9-11-33(12-10-32)24-22(29-15-36-24)23-30-18-3-1-2-4-19(18)31-23/h1-8,13,15H,9-12,14H2,(H,30,31)
InChIKeyRTOIAPLSSZIQHL-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.01
Rot. Bonds4

About 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone (PubChem CID 71679143) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone
PubChem CID71679143
Molecular FormulaC25H21F3N6OS
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone
SMILESO=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H21F3N6OS/c26-25(27,28)17-6-5-16-7-8-34(20(16)13-17)14-21(35)32-9-11-33(12-10-32)24-22(29-15-36-24)23-30-18-3-1-2-4-19(18)31-23/h1-8,13,15H,9-12,14H2,(H,30,31)
InChIKeyRTOIAPLSSZIQHL-UHFFFAOYSA-N
XLogP5.01
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone (CID 71679143) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone is O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone?
The InChIKey is RTOIAPLSSZIQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c26-25(27,28)17-6-5-16-7-8-34(20(16)13-17)14-21(35)32-9-11-33(12-10-32)24-22(29-15-36-24)23-30-18-3-1-2-4-19(18)31-23/h1-8,13,15H,9-12,14H2,(H,30,31).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone has a molecular weight of 510.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone is sourced from PubChem (CID 71679143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).