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

C26H29F2N3OS — CID 59581696

IUPACmethyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(CCc3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C26H29F2N3OS/c1-17-7-8-18(2)24(15-17)30-26(32-3)31-13-11-19(12-14-31)25-29-20(16-33-25)9-10-21-22(27)5-4-6-23(21)28/h4-8,15-16,19H,9-14H2,1-3H3/b30-26-
InChIKeyBVLCPCKGHMUDAA-BXVZCJGGSA-N
MW469.60 g/mol
LogP6.34
Rot. Bonds5

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

methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (PubChem CID 59581696) has the molecular formula C26H29F2N3OS and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
PubChem CID59581696
Molecular FormulaC26H29F2N3OS
Molecular Weight469.60 g/mol
Exact Mass469.20
IUPAC Namemethyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(CCc3c(F)cccc3F)cs2)CC1
InChIInChI=1S/C26H29F2N3OS/c1-17-7-8-18(2)24(15-17)30-26(32-3)31-13-11-19(12-14-31)25-29-20(16-33-25)9-10-21-22(27)5-4-6-23(21)28/h4-8,15-16,19H,9-14H2,1-3H3/b30-26-
InChIKeyBVLCPCKGHMUDAA-BXVZCJGGSA-N
XLogP6.34
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.34
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-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The IUPAC name of methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (CID 59581696) is methyl 4-[4-[2-(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-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The canonical SMILES for methyl 4-[4-[2-(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(CCc3c(F)cccc3F)cs2)CC1.
What is the InChIKey of methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The InChIKey is BVLCPCKGHMUDAA-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H29F2N3OS/c1-17-7-8-18(2)24(15-17)30-26(32-3)31-13-11-19(12-14-31)25-29-20(16-33-25)9-10-21-22(27)5-4-6-23(21)28/h4-8,15-16,19H,9-14H2,1-3H3/b30-26-.
What are the key properties of methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
methyl 4-[4-[2-(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 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(2,6-difluorophenyl)ethyl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is sourced from PubChem (CID 59581696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).