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

C19H25F4N3O4S — CID 156774341

IUPAC2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1
InChIInChI=1S/C19H25F4N3O4S/c20-16(21)29-10-12-9-25(1-2-26(12)18-24-7-14(31-18)15(27)28)8-11-3-19(4-11)5-13(6-19)30-17(22)23/h7,11-13,16-17H,1-6,8-10H2,(H,27,28)/t11?,12-,13?,19?/m0/s1
InChIKeyFINBFPIZZJWRPB-WIMDVCMNSA-N
MW467.49 g/mol
LogP3.37
Rot. Bonds9

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

2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774341) has the molecular formula C19H25F4N3O4S and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774341
Molecular FormulaC19H25F4N3O4S
Molecular Weight467.49 g/mol
Exact Mass467.15
IUPAC Name2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1
InChIInChI=1S/C19H25F4N3O4S/c20-16(21)29-10-12-9-25(1-2-26(12)18-24-7-14(31-18)15(27)28)8-11-3-19(4-11)5-13(6-19)30-17(22)23/h7,11-13,16-17H,1-6,8-10H2,(H,27,28)/t11?,12-,13?,19?/m0/s1
InChIKeyFINBFPIZZJWRPB-WIMDVCMNSA-N
XLogP3.37
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 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) is 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CC3CC4(C3)CC(OC(F)F)C4)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is FINBFPIZZJWRPB-WIMDVCMNSA-N. The full InChI is InChI=1S/C19H25F4N3O4S/c20-16(21)29-10-12-9-25(1-2-26(12)18-24-7-14(31-18)15(27)28)8-11-3-19(4-11)5-13(6-19)30-17(22)23/h7,11-13,16-17H,1-6,8-10H2,(H,27,28)/t11?,12-,13?,19?/m0/s1.
What are the key properties of 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 467.49 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).