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

C13H16F5N3O3S — CID 156774484

IUPAC2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C13H16F5N3O3S/c14-11(15)24-7-8-6-20(2-1-13(16,17)18)3-4-21(8)12-19-5-9(25-12)10(22)23/h5,8,11H,1-4,6-7H2,(H,22,23)/t8-/m0/s1
InChIKeyNDJMKULATAJLKC-QMMMGPOBSA-N
MW389.35 g/mol
LogP2.52
Rot. Bonds7

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

2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774484) has the molecular formula C13H16F5N3O3S and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774484
Molecular FormulaC13H16F5N3O3S
Molecular Weight389.35 g/mol
Exact Mass389.08
IUPAC Name2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C13H16F5N3O3S/c14-11(15)24-7-8-6-20(2-1-13(16,17)18)3-4-21(8)12-19-5-9(25-12)10(22)23/h5,8,11H,1-4,6-7H2,(H,22,23)/t8-/m0/s1
InChIKeyNDJMKULATAJLKC-QMMMGPOBSA-N
XLogP2.52
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 15475835
Ethyl 2-morpholinothiazole-5-carboxylate
CID 11053825
2-(4-Methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
CID 54595164
2-(4-Methyl-1-piperazinyl)-5-thiazolecarboxylic acid
CID 54595165
2-[(3R)-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 143277520
2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774291
2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774314
methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774333
methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774353
2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774355
2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774371
Methyl 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774399

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774484) is 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NDJMKULATAJLKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F5N3O3S/c14-11(15)24-7-8-6-20(2-1-13(16,17)18)3-4-21(8)12-19-5-9(25-12)10(22)23/h5,8,11H,1-4,6-7H2,(H,22,23)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 389.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).