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

C16H21F4N3O4S — CID 156774353

IUPACmethyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C16H21F4N3O4S/c1-25-13(24)12-6-21-16(28-12)23-3-2-22(7-10(23)8-26-14(17)18)9-4-11(5-9)27-15(19)20/h6,9-11,14-15H,2-5,7-8H2,1H3/t9?,10-,11?/m0/s1
InChIKeyLRRYCUQCXWUXPH-YVNMAJEFSA-N
MW427.42 g/mol
LogP2.43
Rot. Bonds8

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

methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774353) has the molecular formula C16H21F4N3O4S and a molecular weight of 427.42 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774353
Molecular FormulaC16H21F4N3O4S
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C16H21F4N3O4S/c1-25-13(24)12-6-21-16(28-12)23-3-2-22(7-10(23)8-26-14(17)18)9-4-11(5-9)27-15(19)20/h6,9-11,14-15H,2-5,7-8H2,1H3/t9?,10-,11?/m0/s1
InChIKeyLRRYCUQCXWUXPH-YVNMAJEFSA-N
XLogP2.43
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774353) is methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is LRRYCUQCXWUXPH-YVNMAJEFSA-N. The full InChI is InChI=1S/C16H21F4N3O4S/c1-25-13(24)12-6-21-16(28-12)23-3-2-22(7-10(23)8-26-14(17)18)9-4-11(5-9)27-15(19)20/h6,9-11,14-15H,2-5,7-8H2,1H3/t9?,10-,11?/m0/s1.
What are the key properties of methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).