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

C18H21F2N3O2S — CID 51121074

IUPACethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(F)cc3F)c(C)s2)CC1
InChIInChI=1S/C18H21F2N3O2S/c1-3-25-18(24)23-8-6-13(7-9-23)21-17-22-16(11(2)26-17)14-5-4-12(19)10-15(14)20/h4-5,10,13H,3,6-9H2,1-2H3,(H,21,22)
InChIKeyUIIFRBGTIRHVJS-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.43
Rot. Bonds4

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

ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 51121074) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID51121074
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Nameethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(F)cc3F)c(C)s2)CC1
InChIInChI=1S/C18H21F2N3O2S/c1-3-25-18(24)23-8-6-13(7-9-23)21-17-22-16(11(2)26-17)14-5-4-12(19)10-15(14)20/h4-5,10,13H,3,6-9H2,1-2H3,(H,21,22)
InChIKeyUIIFRBGTIRHVJS-UHFFFAOYSA-N
XLogP4.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 51121074) is ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(-c3ccc(F)cc3F)c(C)s2)CC1.
What is the InChIKey of ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is UIIFRBGTIRHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-3-25-18(24)23-8-6-13(7-9-23)21-17-22-16(11(2)26-17)14-5-4-12(19)10-15(14)20/h4-5,10,13H,3,6-9H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 51121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).