methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate

C23H23F3N6O3S — CID 129016538

IUPACmethyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)c(C)s3)cn2)CC1
InChIInChI=1S/C23H23F3N6O3S/c1-14-20(15-4-3-5-16(10-15)23(24,25)26)29-22(36-14)30-21(34)17-11-28-18(12-27-17)32-8-6-31(7-9-32)13-19(33)35-2/h3-5,10-12H,6-9,13H2,1-2H3,(H,29,30,34)
InChIKeyNEDLNUOKVKMUOV-UHFFFAOYSA-N
MW520.54 g/mol
LogP3.47
Rot. Bonds6

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

methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate (PubChem CID 129016538) has the molecular formula C23H23F3N6O3S and a molecular weight of 520.54 g/mol. Its IUPAC name is methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
PubChem CID129016538
Molecular FormulaC23H23F3N6O3S
Molecular Weight520.54 g/mol
Exact Mass520.15
IUPAC Namemethyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)c(C)s3)cn2)CC1
InChIInChI=1S/C23H23F3N6O3S/c1-14-20(15-4-3-5-16(10-15)23(24,25)26)29-22(36-14)30-21(34)17-11-28-18(12-27-17)32-8-6-31(7-9-32)13-19(33)35-2/h3-5,10-12H,6-9,13H2,1-2H3,(H,29,30,34)
InChIKeyNEDLNUOKVKMUOV-UHFFFAOYSA-N
XLogP3.47
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016314
ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
CID 138638553
2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 129016556
ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 144971875
N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 138638850
5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047593
1-[5-[[5-[(3,3-dimethylpiperidin-1-yl)methyl]-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630399
ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129020806
(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 142988818
1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630425
3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016474
2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 162005329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate (CID 129016538) is methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)c(C)s3)cn2)CC1.
What is the InChIKey of methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The InChIKey is NEDLNUOKVKMUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3S/c1-14-20(15-4-3-5-16(10-15)23(24,25)26)29-22(36-14)30-21(34)17-11-28-18(12-27-17)32-8-6-31(7-9-32)13-19(33)35-2/h3-5,10-12H,6-9,13H2,1-2H3,(H,29,30,34).
What are the key properties of methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate has a molecular weight of 520.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 129016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).