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

C27H29FN4O2S — CID 91231730

IUPACmethyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=CC(c4ccccc4F)ON3)cs2)CC1
InChIInChI=1S/C27H29FN4O2S/c1-17-8-9-18(2)22(14-17)30-27(33-3)32-12-10-19(11-13-32)26-29-24(16-35-26)23-15-25(34-31-23)20-6-4-5-7-21(20)28/h4-9,14-16,19,25,31H,10-13H2,1-3H3/b30-27-
InChIKeyFAJXFJQMJXRSID-IKPAITLHSA-N
MW492.62 g/mol
LogP6.03
Rot. Bonds4

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

methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate (PubChem CID 91231730) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate.

Molecular Properties

Compound Namemethyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate
PubChem CID91231730
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Namemethyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate
SMILESCO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=CC(c4ccccc4F)ON3)cs2)CC1
InChIInChI=1S/C27H29FN4O2S/c1-17-8-9-18(2)22(14-17)30-27(33-3)32-12-10-19(11-13-32)26-29-24(16-35-26)23-15-25(34-31-23)20-6-4-5-7-21(20)28/h4-9,14-16,19,25,31H,10-13H2,1-3H3/b30-27-
InChIKeyFAJXFJQMJXRSID-IKPAITLHSA-N
XLogP6.03
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate?
The IUPAC name of methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate (CID 91231730) is methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate.
What is the SMILES notation for methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate?
The canonical SMILES for methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate is CO/C(=N\c1cc(C)ccc1C)N1CCC(c2nc(C3=CC(c4ccccc4F)ON3)cs2)CC1.
What is the InChIKey of methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate?
The InChIKey is FAJXFJQMJXRSID-IKPAITLHSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-17-8-9-18(2)22(14-17)30-27(33-3)32-12-10-19(11-13-32)26-29-24(16-35-26)23-15-25(34-31-23)20-6-4-5-7-21(20)28/h4-9,14-16,19,25,31H,10-13H2,1-3H3/b30-27-.
What are the key properties of methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate?
methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate has a molecular weight of 492.62 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,5-dimethylphenyl)-4-[4-[5-(2-fluorophenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboximidate is sourced from PubChem (CID 91231730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).