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

C19H27F4N3O3S — CID 156774310

IUPACethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C19H27F4N3O3S/c1-2-28-16(27)15-9-24-18(30-15)26-8-7-25(11-14(26)12-29-17(20)21)10-13-3-5-19(22,23)6-4-13/h9,13-14,17H,2-8,10-12H2,1H3/t14-/m0/s1
InChIKeyKMAWBVYSQMDXAL-AWEZNQCLSA-N
MW453.50 g/mol
LogP3.88
Rot. Bonds8

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

ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156774310) has the molecular formula C19H27F4N3O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID156774310
Molecular FormulaC19H27F4N3O3S
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C19H27F4N3O3S/c1-2-28-16(27)15-9-24-18(30-15)26-8-7-25(11-14(26)12-29-17(20)21)10-13-3-5-19(22,23)6-4-13/h9,13-14,17H,2-8,10-12H2,1H3/t14-/m0/s1
InChIKeyKMAWBVYSQMDXAL-AWEZNQCLSA-N
XLogP3.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 156774310) is ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(CC3CCC(F)(F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is KMAWBVYSQMDXAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27F4N3O3S/c1-2-28-16(27)15-9-24-18(30-15)26-8-7-25(11-14(26)12-29-17(20)21)10-13-3-5-19(22,23)6-4-13/h9,13-14,17H,2-8,10-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156774310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).