2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole

C31H30F3N9O2S — CID 135151440

IUPAC2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc2nc(C(F)(F)F)n(CCN3CCN(Cc4nccs4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C31H30F3N9O2S/c1-44-20-7-8-23-24(16-20)43(30(37-23)31(32,33)34)13-12-42-11-10-41(18-26-35-9-14-46-26)17-25(42)28-38-27(39-40-28)21-15-19-5-3-4-6-22(19)36-29(21)45-2/h3-9,14-16,25H,10-13,17-18H2,1-2H3,(H,38,39,40)/t25-/m0/s1
InChIKeyQTEQVQPTMWAIRH-VWLOTQADSA-N
MW649.70 g/mol
LogP5.42
Rot. Bonds9

About 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole

2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 135151440) has the molecular formula C31H30F3N9O2S and a molecular weight of 649.70 g/mol. Its IUPAC name is 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID135151440
Molecular FormulaC31H30F3N9O2S
Molecular Weight649.70 g/mol
Exact Mass649.22
IUPAC Name2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccc2nc(C(F)(F)F)n(CCN3CCN(Cc4nccs4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C31H30F3N9O2S/c1-44-20-7-8-23-24(16-20)43(30(37-23)31(32,33)34)13-12-42-11-10-41(18-26-35-9-14-46-26)17-25(42)28-38-27(39-40-28)21-15-19-5-3-4-6-22(19)36-29(21)45-2/h3-9,14-16,25H,10-13,17-18H2,1-2H3,(H,38,39,40)/t25-/m0/s1
InChIKeyQTEQVQPTMWAIRH-VWLOTQADSA-N
XLogP5.42
TPSA110.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole (CID 135151440) is 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole is COc1ccc2nc(C(F)(F)F)n(CCN3CCN(Cc4nccs4)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.
What is the InChIKey of 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is QTEQVQPTMWAIRH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30F3N9O2S/c1-44-20-7-8-23-24(16-20)43(30(37-23)31(32,33)34)13-12-42-11-10-41(18-26-35-9-14-46-26)17-25(42)28-38-27(39-40-28)21-15-19-5-3-4-6-22(19)36-29(21)45-2/h3-9,14-16,25H,10-13,17-18H2,1-2H3,(H,38,39,40)/t25-/m0/s1.
What are the key properties of 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole?
2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 649.70 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 135151440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).