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

C14H18F5N3O3S — CID 156774414

IUPACmethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C14H18F5N3O3S/c1-24-11(23)10-6-20-13(26-10)22-5-4-21(3-2-14(17,18)19)7-9(22)8-25-12(15)16/h6,9,12H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyUAVZMMPYARBAMQ-VIFPVBQESA-N
MW403.37 g/mol
LogP2.61
Rot. Bonds7

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

methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774414) has the molecular formula C14H18F5N3O3S and a molecular weight of 403.37 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774414
Molecular FormulaC14H18F5N3O3S
Molecular Weight403.37 g/mol
Exact Mass403.10
IUPAC Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C14H18F5N3O3S/c1-24-11(23)10-6-20-13(26-10)22-5-4-21(3-2-14(17,18)19)7-9(22)8-25-12(15)16/h6,9,12H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyUAVZMMPYARBAMQ-VIFPVBQESA-N
XLogP2.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-(Morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 15475835
Ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
CID 134788994
Ethyl 2-morpholinothiazole-5-carboxylate
CID 11053825
Ethyl 2-(piperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 54595879
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
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
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
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-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774414) is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(CCC(F)(F)F)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is UAVZMMPYARBAMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F5N3O3S/c1-24-11(23)10-6-20-13(26-10)22-5-4-21(3-2-14(17,18)19)7-9(22)8-25-12(15)16/h6,9,12H,2-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 403.37 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).