2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C13H17F4N3O4S — CID 175148721

IUPAC2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCOC(F)F)CC2COC(F)F)s1
InChIInChI=1S/C13H17F4N3O4S/c14-11(15)23-4-3-19-1-2-20(8(6-19)7-24-12(16)17)13-18-5-9(25-13)10(21)22/h5,8,11-12H,1-4,6-7H2,(H,21,22)
InChIKeyDHNUYTZNXGPJCX-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.81
Rot. Bonds9

About 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 175148721) has the molecular formula C13H17F4N3O4S and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID175148721
Molecular FormulaC13H17F4N3O4S
Molecular Weight387.36 g/mol
Exact Mass387.09
IUPAC Name2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCOC(F)F)CC2COC(F)F)s1
InChIInChI=1S/C13H17F4N3O4S/c14-11(15)23-4-3-19-1-2-20(8(6-19)7-24-12(16)17)13-18-5-9(25-13)10(21)22/h5,8,11-12H,1-4,6-7H2,(H,21,22)
InChIKeyDHNUYTZNXGPJCX-UHFFFAOYSA-N
XLogP1.81
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148006
2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774371
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 156774430
(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazine-1-carboxylic acid
CID 175152105
N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 156774330
2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 71208672
2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 71208660
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168664283
2-(3-ethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752952
methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
2-(4-propylmorpholin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 79668919
methyl 2-(2,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 80572856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 175148721) is 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CCOC(F)F)CC2COC(F)F)s1.
What is the InChIKey of 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DHNUYTZNXGPJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O4S/c14-11(15)23-4-3-19-1-2-20(8(6-19)7-24-12(16)17)13-18-5-9(25-13)10(21)22/h5,8,11-12H,1-4,6-7H2,(H,21,22).
What are the key properties of 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175148721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).