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

C25H27F2N3OS — CID 59581687

IUPACmethyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(Cc3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C25H27F2N3OS/c1-16-7-8-17(2)23(13-16)29-25(31-3)30-11-9-18(10-12-30)24-28-19(15-32-24)14-20-21(26)5-4-6-22(20)27/h4-8,13,15,18H,9-12,14H2,1-3H3/b29-25-
InChIKeyACYSUEKVSVQYBI-GNVQSUKOSA-N
MW455.57 g/mol
LogP6.14
Rot. Bonds4

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

methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (PubChem CID 59581687) has the molecular formula C25H27F2N3OS and a molecular weight of 455.57 g/mol. Its IUPAC name is methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
PubChem CID59581687
Molecular FormulaC25H27F2N3OS
Molecular Weight455.57 g/mol
Exact Mass455.18
IUPAC Namemethyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(Cc3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C25H27F2N3OS/c1-16-7-8-17(2)23(13-16)29-25(31-3)30-11-9-18(10-12-30)24-28-19(15-32-24)14-20-21(26)5-4-6-22(20)27/h4-8,13,15,18H,9-12,14H2,1-3H3/b29-25-
InChIKeyACYSUEKVSVQYBI-GNVQSUKOSA-N
XLogP6.14
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.14
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-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The IUPAC name of methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (CID 59581687) is methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.
What is the SMILES notation for methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The canonical SMILES for methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(Cc3c(F)cccc3F)cs2)CC1.
What is the InChIKey of methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The InChIKey is ACYSUEKVSVQYBI-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H27F2N3OS/c1-16-7-8-17(2)23(13-16)29-25(31-3)30-11-9-18(10-12-30)24-28-19(15-32-24)14-20-21(26)5-4-6-22(20)27/h4-8,13,15,18H,9-12,14H2,1-3H3/b29-25-.
What are the key properties of methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate has a molecular weight of 455.57 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,6-difluorophenyl)methyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is sourced from PubChem (CID 59581687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).