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

C18H25F4N3O4S — CID 156774475

IUPACmethyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCC3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H25F4N3O4S/c1-27-15(26)14-8-23-18(30-14)25-5-4-24(9-12(25)10-28-16(19)20)3-2-11-6-13(7-11)29-17(21)22/h8,11-13,16-17H,2-7,9-10H2,1H3/t11?,12-,13?/m0/s1
InChIKeyUOAYGSWNNNZYOS-CPCZMJQVSA-N
MW455.47 g/mol
LogP3.07
Rot. Bonds10

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

methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774475) has the molecular formula C18H25F4N3O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774475
Molecular FormulaC18H25F4N3O4S
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Namemethyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CCC3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C18H25F4N3O4S/c1-27-15(26)14-8-23-18(30-14)25-5-4-24(9-12(25)10-28-16(19)20)3-2-11-6-13(7-11)29-17(21)22/h8,11-13,16-17H,2-7,9-10H2,1H3/t11?,12-,13?/m0/s1
InChIKeyUOAYGSWNNNZYOS-CPCZMJQVSA-N
XLogP3.07
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.07
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
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,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774355
methyl 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774366
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-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774475) is methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(CCC3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is UOAYGSWNNNZYOS-CPCZMJQVSA-N. The full InChI is InChI=1S/C18H25F4N3O4S/c1-27-15(26)14-8-23-18(30-14)25-5-4-24(9-12(25)10-28-16(19)20)3-2-11-6-13(7-11)29-17(21)22/h8,11-13,16-17H,2-7,9-10H2,1H3/t11?,12-,13?/m0/s1.
What are the key properties of methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 3.07, 10 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-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).