5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid

C12H9F3N4O3S — CID 120685824

IUPAC5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C12H9F3N4O3S/c1-19(4-9-18-8(5-23-9)12(13,14)15)10(20)6-2-17-7(3-16-6)11(21)22/h2-3,5H,4H2,1H3,(H,21,22)
InChIKeyYIJPCLORHJFXAC-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.92
Rot. Bonds4

About 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid

5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685824) has the molecular formula C12H9F3N4O3S and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685824
Molecular FormulaC12H9F3N4O3S
Molecular Weight346.29 g/mol
Exact Mass346.03
IUPAC Name5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1cnc(C(=O)O)cn1
InChIInChI=1S/C12H9F3N4O3S/c1-19(4-9-18-8(5-23-9)12(13,14)15)10(20)6-2-17-7(3-16-6)11(21)22/h2-3,5H,4H2,1H3,(H,21,22)
InChIKeyYIJPCLORHJFXAC-UHFFFAOYSA-N
XLogP1.92
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,5-dimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrazine-2-carboxamide
CID 71983792
2-(2-aminoethyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120637590
4-amino-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide
CID 120563759
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]cyclopentanecarboxamide
CID 71983767
3-amino-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]butanamide;hydrochloride
CID 119813026
2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide
CID 119813025
5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685501
2-amino-N-methyl-3-phenyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]propanamide;hydrochloride
CID 84588637
2-(4-chlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 122144134
N,5-dimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-amine
CID 133403744
4-amino-5-chloro-2-methoxy-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]benzamide;hydrochloride
CID 119813032
N-(dimethylsulfamoyl)-N-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]methanamine
CID 71984699

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid (CID 120685824) is 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid is CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is YIJPCLORHJFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3S/c1-19(4-9-18-8(5-23-9)12(13,14)15)10(20)6-2-17-7(3-16-6)11(21)22/h2-3,5H,4H2,1H3,(H,21,22).
What are the key properties of 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid?
5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).