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

C17H20FN3O2S — CID 133465784

IUPACethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-2-23-16(22)13-7-9-21(10-8-13)17-20-19-15(24-17)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyMDEGEOHIAPBGEP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.05
Rot. Bonds5

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

ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (PubChem CID 133465784) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
PubChem CID133465784
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Nameethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-2-23-16(22)13-7-9-21(10-8-13)17-20-19-15(24-17)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyMDEGEOHIAPBGEP-UHFFFAOYSA-N
XLogP3.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 127021894
2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 127022578
2-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 127021592
2-[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-5-methyl-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 127021892
Ethyl 1-[5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
CID 59524943
CID 89019512
CID 89019512
4-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 75456473
2-[(4-Fluorophenyl)methyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 75477438
4-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,9-dioxa-4-azaspiro[5.5]undecane
CID 75521245
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-3-ol
CID 86789266
(2S)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 97353256
(2R)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(methoxymethyl)morpholine
CID 97353257

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate (CID 133465784) is ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is MDEGEOHIAPBGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-2-23-16(22)13-7-9-21(10-8-13)17-20-19-15(24-17)11-12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 133465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).