methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate

C16H18FN3O2S — CID 133465844

IUPACmethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H18FN3O2S/c1-22-15(21)12-6-8-20(9-7-12)16-19-18-14(23-16)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyZMVQTOKCCZHSFI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds4

About methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate

methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (PubChem CID 133465844) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
PubChem CID133465844
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Namemethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H18FN3O2S/c1-22-15(21)12-6-8-20(9-7-12)16-19-18-14(23-16)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyZMVQTOKCCZHSFI-UHFFFAOYSA-N
XLogP2.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (CID 133465844) is methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is ZMVQTOKCCZHSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-22-15(21)12-6-8-20(9-7-12)16-19-18-14(23-16)10-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3.
What are the key properties of methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 133465844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).