methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C20H27F4N3O4S — CID 156774460

IUPACmethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1
InChIInChI=1S/C20H27F4N3O4S/c1-29-16(28)15-8-25-19(32-15)27-3-2-26(10-13(27)11-30-17(21)22)9-12-4-20(5-12)6-14(7-20)31-18(23)24/h8,12-14,17-18H,2-7,9-11H2,1H3/t12?,13-,14?,20?/m0/s1
InChIKeyIGNALAYCRKJXGP-LCGMTPTASA-N
MW481.51 g/mol
LogP3.46
Rot. Bonds9

About methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774460) has the molecular formula C20H27F4N3O4S and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774460
Molecular FormulaC20H27F4N3O4S
Molecular Weight481.51 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1
InChIInChI=1S/C20H27F4N3O4S/c1-29-16(28)15-8-25-19(32-15)27-3-2-26(10-13(27)11-30-17(21)22)9-12-4-20(5-12)6-14(7-20)31-18(23)24/h8,12-14,17-18H,2-7,9-11H2,1H3/t12?,13-,14?,20?/m0/s1
InChIKeyIGNALAYCRKJXGP-LCGMTPTASA-N
XLogP3.46
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774310
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
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-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774475
2-[2-(Difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774486
2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148501
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 175152723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774460) is methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1.
What is the InChIKey of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is IGNALAYCRKJXGP-LCGMTPTASA-N. The full InChI is InChI=1S/C20H27F4N3O4S/c1-29-16(28)15-8-25-19(32-15)27-3-2-26(10-13(27)11-30-17(21)22)9-12-4-20(5-12)6-14(7-20)31-18(23)24/h8,12-14,17-18H,2-7,9-11H2,1H3/t12?,13-,14?,20?/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 3.46, 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-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).