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

C16H17FN4O3S — CID 122079760

IUPAC1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C16H17FN4O3S/c17-12-6-2-1-4-10(12)8-13-19-20-15(25-13)18-16(24)21-7-3-5-11(9-21)14(22)23/h1-2,4,6,11H,3,5,7-9H2,(H,22,23)(H,18,20,24)
InChIKeyWDYWYGBPUTZKHS-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.60
Rot. Bonds4

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

1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122079760) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122079760
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(Cc3ccccc3F)s2)C1
InChIInChI=1S/C16H17FN4O3S/c17-12-6-2-1-4-10(12)8-13-19-20-15(25-13)18-16(24)21-7-3-5-11(9-21)14(22)23/h1-2,4,6,11H,3,5,7-9H2,(H,22,23)(H,18,20,24)
InChIKeyWDYWYGBPUTZKHS-UHFFFAOYSA-N
XLogP2.60
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 111109533
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079659
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119319932
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 23819133
1-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074085
(3R)-3-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 94161596
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122077497

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid (CID 122079760) is 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2nnc(Cc3ccccc3F)s2)C1.
What is the InChIKey of 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is WDYWYGBPUTZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c17-12-6-2-1-4-10(12)8-13-19-20-15(25-13)18-16(24)21-7-3-5-11(9-21)14(22)23/h1-2,4,6,11H,3,5,7-9H2,(H,22,23)(H,18,20,24).
What are the key properties of 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid?
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122079760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).