3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C30H36F3N7O3S — CID 126741286

IUPAC3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F3N7O3S/c1-19-13-21(15-22(14-19)30(31,32)33)27-24(18-40-7-4-3-5-20(40)2)44-29(36-27)37-28(43)23-16-35-25(17-34-23)39-11-9-38(10-12-39)8-6-26(41)42/h13-17,20H,3-12,18H2,1-2H3,(H,41,42)(H,36,37,43)/t20-/m1/s1
InChIKeyXEMBKRAHNRWRAY-HXUWFJFHSA-N
MW631.73 g/mol
LogP5.15
Rot. Bonds9

About 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 126741286) has the molecular formula C30H36F3N7O3S and a molecular weight of 631.73 g/mol. Its IUPAC name is 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID126741286
Molecular FormulaC30H36F3N7O3S
Molecular Weight631.73 g/mol
Exact Mass631.26
IUPAC Name3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F3N7O3S/c1-19-13-21(15-22(14-19)30(31,32)33)27-24(18-40-7-4-3-5-20(40)2)44-29(36-27)37-28(43)23-16-35-25(17-34-23)39-11-9-38(10-12-39)8-6-26(41)42/h13-17,20H,3-12,18H2,1-2H3,(H,41,42)(H,36,37,43)/t20-/m1/s1
InChIKeyXEMBKRAHNRWRAY-HXUWFJFHSA-N
XLogP5.15
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-methylpyridin-2-yl)piperidine-4-carboxylic acid
CID 15949077
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 15950250
1-(5-(4-(2-Fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)-3-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 44564682
1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156017621
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 2455255
1-(3-Fluoro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 44564684
1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156016928
2-[(3R)-3-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-5-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 76283032
N-[5-[1-[3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridyl]thiazole-4-carboxamide
CID 9955472
US12247029, Entry 6
CID 146269109
US12247029, Entry 26
CID 146269112
N-(4-(2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)pyrazine-2-carboxamide
CID 45509287

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 126741286) is 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is XEMBKRAHNRWRAY-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36F3N7O3S/c1-19-13-21(15-22(14-19)30(31,32)33)27-24(18-40-7-4-3-5-20(40)2)44-29(36-27)37-28(43)23-16-35-25(17-34-23)39-11-9-38(10-12-39)8-6-26(41)42/h13-17,20H,3-12,18H2,1-2H3,(H,41,42)(H,36,37,43)/t20-/m1/s1.
What are the key properties of 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 631.73 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 126741286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).