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

C31H27F3N8O2S — CID 135151443

IUPAC1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(Cc3nccs3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C31H27F3N8O2S/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37)/t25-/m0/s1
InChIKeyMGBVALFSVLLVLQ-VWLOTQADSA-N
MW632.67 g/mol
LogP5.54
Rot. Bonds7

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

1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 135151443) has the molecular formula C31H27F3N8O2S and a molecular weight of 632.67 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID135151443
Molecular FormulaC31H27F3N8O2S
Molecular Weight632.67 g/mol
Exact Mass632.19
IUPAC Name1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(Cc3nccs3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C31H27F3N8O2S/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37)/t25-/m0/s1
InChIKeyMGBVALFSVLLVLQ-VWLOTQADSA-N
XLogP5.54
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 135151443) is 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(Cc3nccs3)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is MGBVALFSVLLVLQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H27F3N8O2S/c1-44-29-20(14-19-6-2-3-7-21(19)38-29)23-15-36-28(37-23)25-16-40(17-26-35-10-13-45-26)11-12-41(25)27(43)18-42-24-9-5-4-8-22(24)39-30(42)31(32,33)34/h2-10,13-15,25H,11-12,16-18H2,1H3,(H,36,37)/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 632.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 135151443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).