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

C16H21F4N3O4S — CID 156774486

IUPAC2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C3CC(COC(F)F)C3)CC2COC(F)F)s1
InChIInChI=1S/C16H21F4N3O4S/c17-14(18)26-7-9-3-10(4-9)22-1-2-23(11(6-22)8-27-15(19)20)16-21-5-12(28-16)13(24)25/h5,9-11,14-15H,1-4,6-8H2,(H,24,25)
InChIKeyHOULNJFDRFIVPX-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.59
Rot. Bonds9

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

2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774486) has the molecular formula C16H21F4N3O4S and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774486
Molecular FormulaC16H21F4N3O4S
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C3CC(COC(F)F)C3)CC2COC(F)F)s1
InChIInChI=1S/C16H21F4N3O4S/c17-14(18)26-7-9-3-10(4-9)22-1-2-23(11(6-22)8-27-15(19)20)16-21-5-12(28-16)13(24)25/h5,9-11,14-15H,1-4,6-8H2,(H,24,25)
InChIKeyHOULNJFDRFIVPX-UHFFFAOYSA-N
XLogP2.59
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(Difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774289
2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774291
ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774310
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
2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774341
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
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774414
2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774486) is 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(C3CC(COC(F)F)C3)CC2COC(F)F)s1.
What is the InChIKey of 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HOULNJFDRFIVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O4S/c17-14(18)26-7-9-3-10(4-9)22-1-2-23(11(6-22)8-27-15(19)20)16-21-5-12(28-16)13(24)25/h5,9-11,14-15H,1-4,6-8H2,(H,24,25).
What are the key properties of 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).