ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate

C21H27F2N3O2S — CID 26410309

IUPACethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(N(C)C)s2)C1
InChIInChI=1S/C21H27F2N3O2S/c1-4-28-19(27)21(11-15-6-7-16(22)10-18(15)23)8-5-9-26(14-21)13-17-12-24-20(29-17)25(2)3/h6-7,10,12H,4-5,8-9,11,13-14H2,1-3H3/t21-/m0/s1
InChIKeyHZYSJVHDQRMJPT-NRFANRHFSA-N
MW423.53 g/mol
LogP3.88
Rot. Bonds7

About ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 26410309) has the molecular formula C21H27F2N3O2S and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID26410309
Molecular FormulaC21H27F2N3O2S
Molecular Weight423.53 g/mol
Exact Mass423.18
IUPAC Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(N(C)C)s2)C1
InChIInChI=1S/C21H27F2N3O2S/c1-4-28-19(27)21(11-15-6-7-16(22)10-18(15)23)8-5-9-26(14-21)13-17-12-24-20(29-17)25(2)3/h6-7,10,12H,4-5,8-9,11,13-14H2,1-3H3/t21-/m0/s1
InChIKeyHZYSJVHDQRMJPT-NRFANRHFSA-N
XLogP3.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate (CID 26410309) is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(N(C)C)s2)C1.
What is the InChIKey of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is HZYSJVHDQRMJPT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27F2N3O2S/c1-4-28-19(27)21(11-15-6-7-16(22)10-18(15)23)8-5-9-26(14-21)13-17-12-24-20(29-17)25(2)3/h6-7,10,12H,4-5,8-9,11,13-14H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26410309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).