2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H23F4N3O3S — CID 156774422

IUPAC2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26)/t12-/m0/s1
InChIKeyKQDANRYWGKUETM-LBPRGKRZSA-N
MW425.45 g/mol
LogP3.40
Rot. Bonds7

About 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774422) has the molecular formula C17H23F4N3O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774422
Molecular FormulaC17H23F4N3O3S
Molecular Weight425.45 g/mol
Exact Mass425.14
IUPAC Name2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26)/t12-/m0/s1
InChIKeyKQDANRYWGKUETM-LBPRGKRZSA-N
XLogP3.40
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774422) is 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KQDANRYWGKUETM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F4N3O3S/c18-15(19)27-10-12-9-23(8-11-1-3-17(20,21)4-2-11)5-6-24(12)16-22-7-13(28-16)14(25)26/h7,11-12,15H,1-6,8-10H2,(H,25,26)/t12-/m0/s1.
What are the key properties of 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).