methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C17H23F4N3O4S — CID 175152723

IUPACmethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CC(COC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O4S/c1-26-14(25)13-6-22-17(29-13)24-3-2-23(7-12(24)9-28-16(20)21)11-4-10(5-11)8-27-15(18)19/h6,10-12,15-16H,2-5,7-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyZZOFBBZSAKAIIK-MCIGGMRASA-N
MW441.45 g/mol
LogP2.68
Rot. Bonds9

About methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 175152723) has the molecular formula C17H23F4N3O4S and a molecular weight of 441.45 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID175152723
Molecular FormulaC17H23F4N3O4S
Molecular Weight441.45 g/mol
Exact Mass441.13
IUPAC Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CC(COC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O4S/c1-26-14(25)13-6-22-17(29-13)24-3-2-23(7-12(24)9-28-16(20)21)11-4-10(5-11)8-27-15(18)19/h6,10-12,15-16H,2-5,7-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyZZOFBBZSAKAIIK-MCIGGMRASA-N
XLogP2.68
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774349
methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774353
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
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 methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 175152723) is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(C3CC(COC(F)F)C3)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZZOFBBZSAKAIIK-MCIGGMRASA-N. The full InChI is InChI=1S/C17H23F4N3O4S/c1-26-14(25)13-6-22-17(29-13)24-3-2-23(7-12(24)9-28-16(20)21)11-4-10(5-11)8-27-15(18)19/h6,10-12,15-16H,2-5,7-9H2,1H3/t10?,11?,12-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175152723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).