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

C16H17BrFN3O2S — CID 59524943

IUPACethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(-c3ccc(Br)cc3F)s2)CC1
InChIInChI=1S/C16H17BrFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKGDNYPMJYCBUQX-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.89
Rot. Bonds4

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

ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (PubChem CID 59524943) has the molecular formula C16H17BrFN3O2S and a molecular weight of 414.30 g/mol. Its IUPAC name is ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
PubChem CID59524943
Molecular FormulaC16H17BrFN3O2S
Molecular Weight414.30 g/mol
Exact Mass413.02
IUPAC Nameethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(-c3ccc(Br)cc3F)s2)CC1
InChIInChI=1S/C16H17BrFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKGDNYPMJYCBUQX-UHFFFAOYSA-N
XLogP3.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-Bromophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46907670
CID 89019512
CID 89019512
1-[5-(5-Bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 122047366
1-[5-(5-Bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 122048425
1-[5-(5-Bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxylic acid
CID 122051060
Ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
CID 133465784
Methyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
CID 133465844
2-(5-Bromo-2-fluorophenyl)-5-(3-ethoxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133514219
1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,N-diethylpiperidine-4-carboxamide
CID 133514740
2-(5-Bromo-2-fluorophenyl)-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133515032
2-(5-Bromo-2-fluorophenyl)-5-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133515252
2-(5-Bromo-2-fluorophenyl)-5-(3-methoxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133515694

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (CID 59524943) is ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nnc(-c3ccc(Br)cc3F)s2)CC1.
What is the InChIKey of ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is KGDNYPMJYCBUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O2S/c1-2-23-15(22)10-5-7-21(8-6-10)16-20-19-14(24-16)12-4-3-11(17)9-13(12)18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59524943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).