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

C14H19F4N3O4S — CID 156774333

IUPACmethyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCOC(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C14H19F4N3O4S/c1-23-11(22)10-6-19-14(26-10)21-3-2-20(4-5-24-12(15)16)7-9(21)8-25-13(17)18/h6,9,12-13H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyMJYUPQYTBBUCPA-VIFPVBQESA-N
MW401.38 g/mol
LogP1.90
Rot. Bonds9

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

methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774333) has the molecular formula C14H19F4N3O4S and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774333
Molecular FormulaC14H19F4N3O4S
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Namemethyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCOC(F)F)C[C@H]2COC(F)F)s1
InChIInChI=1S/C14H19F4N3O4S/c1-23-11(22)10-6-19-14(26-10)21-3-2-20(4-5-24-12(15)16)7-9(21)8-25-13(17)18/h6,9,12-13H,2-5,7-8H2,1H3/t9-/m0/s1
InChIKeyMJYUPQYTBBUCPA-VIFPVBQESA-N
XLogP1.90
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.90
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-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774333) is methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(CCOC(F)F)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is MJYUPQYTBBUCPA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19F4N3O4S/c1-23-11(22)10-6-19-14(26-10)21-3-2-20(4-5-24-12(15)16)7-9(21)8-25-13(17)18/h6,9,12-13H,2-5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).