methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate

C26H29F2N3OS — CID 59581683

IUPACmethyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C(C)c3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C26H29F2N3OS/c1-16-8-9-17(2)22(14-16)30-26(32-4)31-12-10-19(11-13-31)25-29-23(15-33-25)18(3)24-20(27)6-5-7-21(24)28/h5-9,14-15,18-19H,10-13H2,1-4H3/b30-26-
InChIKeyWFRPDRBZWNFCMZ-BXVZCJGGSA-N
MW469.60 g/mol
LogP6.70
Rot. Bonds4

About methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate

methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (PubChem CID 59581683) has the molecular formula C26H29F2N3OS and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
PubChem CID59581683
Molecular FormulaC26H29F2N3OS
Molecular Weight469.60 g/mol
Exact Mass469.20
IUPAC Namemethyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C(C)c3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C26H29F2N3OS/c1-16-8-9-17(2)22(14-16)30-26(32-4)31-12-10-19(11-13-31)25-29-23(15-33-25)18(3)24-20(27)6-5-7-21(24)28/h5-9,14-15,18-19H,10-13H2,1-4H3/b30-26-
InChIKeyWFRPDRBZWNFCMZ-BXVZCJGGSA-N
XLogP6.70
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The IUPAC name of methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (CID 59581683) is methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.
What is the SMILES notation for methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The canonical SMILES for methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C(C)c3c(F)cccc3F)cs2)CC1.
What is the InChIKey of methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The InChIKey is WFRPDRBZWNFCMZ-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H29F2N3OS/c1-16-8-9-17(2)22(14-16)30-26(32-4)31-12-10-19(11-13-31)25-29-23(15-33-25)18(3)24-20(27)6-5-7-21(24)28/h5-9,14-15,18-19H,10-13H2,1-4H3/b30-26-.
What are the key properties of methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate has a molecular weight of 469.60 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is sourced from PubChem (CID 59581683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).