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

C27H28F2N4O2S — CID 66618398

IUPACmethyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
InChIInChI=1S/C27H28F2N4O2S/c1-16-7-8-17(2)21(13-16)31-27(34-3)33-11-9-18(10-12-33)26-30-23(15-36-26)22-14-24(35-32-22)25-19(28)5-4-6-20(25)29/h4-8,13,15,18,24H,9-12,14H2,1-3H3/b31-27-
InChIKeyFWAKQFRJEBLKAJ-QVTSOHHYSA-N
MW510.61 g/mol
LogP6.42
Rot. Bonds4

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

methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (PubChem CID 66618398) has the molecular formula C27H28F2N4O2S and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.

Molecular Properties

Compound Namemethyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
PubChem CID66618398
Molecular FormulaC27H28F2N4O2S
Molecular Weight510.61 g/mol
Exact Mass510.19
IUPAC Namemethyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
InChIInChI=1S/C27H28F2N4O2S/c1-16-7-8-17(2)21(13-16)31-27(34-3)33-11-9-18(10-12-33)26-30-23(15-36-26)22-14-24(35-32-22)25-19(28)5-4-6-20(25)29/h4-8,13,15,18,24H,9-12,14H2,1-3H3/b31-27-
InChIKeyFWAKQFRJEBLKAJ-QVTSOHHYSA-N
XLogP6.42
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The IUPAC name of methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate (CID 66618398) is methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate.
What is the SMILES notation for methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The canonical SMILES for methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1.
What is the InChIKey of methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
The InChIKey is FWAKQFRJEBLKAJ-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H28F2N4O2S/c1-16-7-8-17(2)21(13-16)31-27(34-3)33-11-9-18(10-12-33)26-30-23(15-36-26)22-14-24(35-32-22)25-19(28)5-4-6-20(25)29/h4-8,13,15,18,24H,9-12,14H2,1-3H3/b31-27-.
What are the key properties of methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate?
methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate has a molecular weight of 510.61 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]-N-(2,5-dimethylphenyl)piperidine-1-carboximidate is sourced from PubChem (CID 66618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).