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

C24H20F3N7OS — CID 71678806

IUPAC1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H20F3N7OS/c25-24(26,27)23-31-17-7-3-4-8-18(17)34(23)13-19(35)32-9-11-33(12-10-32)22-20(28-14-36-22)21-29-15-5-1-2-6-16(15)30-21/h1-8,14H,9-13H2,(H,29,30)
InChIKeyLWEMWERZUOBKHE-UHFFFAOYSA-N
MW511.53 g/mol
LogP4.40
Rot. Bonds4

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

1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 71678806) has the molecular formula C24H20F3N7OS and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID71678806
Molecular FormulaC24H20F3N7OS
Molecular Weight511.53 g/mol
Exact Mass511.14
IUPAC Name1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H20F3N7OS/c25-24(26,27)23-31-17-7-3-4-8-18(17)34(23)13-19(35)32-9-11-33(12-10-32)22-20(28-14-36-22)21-29-15-5-1-2-6-16(15)30-21/h1-8,14H,9-13H2,(H,29,30)
InChIKeyLWEMWERZUOBKHE-UHFFFAOYSA-N
XLogP4.40
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 71678806) is 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-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-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is O=C(Cn1c(C(F)(F)F)nc2ccccc21)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-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is LWEMWERZUOBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7OS/c25-24(26,27)23-31-17-7-3-4-8-18(17)34(23)13-19(35)32-9-11-33(12-10-32)22-20(28-14-36-22)21-29-15-5-1-2-6-16(15)30-21/h1-8,14H,9-13H2,(H,29,30).
What are the key properties of 1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 511.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 71678806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).