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

C17H23F4N3O3S — CID 175149990

IUPAC2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)CC2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26)
InChIKeyKQDANRYWGKUETM-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.40
Rot. Bonds7

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

2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 175149990) has the molecular formula C17H23F4N3O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID175149990
Molecular FormulaC17H23F4N3O3S
Molecular Weight425.45 g/mol
Exact Mass425.14
IUPAC Name2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)CC2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26)
InChIKeyKQDANRYWGKUETM-UHFFFAOYSA-N
XLogP3.40
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774304
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
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
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774349
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-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 175149990) is 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)CC2COC(F)F)s1.
What is the InChIKey of 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KQDANRYWGKUETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26).
What are the key properties of 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175149990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).