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

C13H14N4O3S2 — CID 122077497

IUPAC1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1
InChIInChI=1S/C13H14N4O3S2/c18-11(19)8-2-1-4-17(6-8)13(20)14-12-16-15-10(22-12)9-3-5-21-7-9/h3,5,7-8H,1-2,4,6H2,(H,18,19)(H,14,16,20)
InChIKeyZGEHLFWEGFSROA-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.60
Rot. Bonds3

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

1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122077497) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122077497
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1
InChIInChI=1S/C13H14N4O3S2/c18-11(19)8-2-1-4-17(6-8)13(20)14-12-16-15-10(22-12)9-3-5-21-7-9/h3,5,7-8H,1-2,4,6H2,(H,18,19)(H,14,16,20)
InChIKeyZGEHLFWEGFSROA-UHFFFAOYSA-N
XLogP2.60
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077501
1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
1-(thieno[3,2-d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122084976
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
1-[[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079659
1-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 61480503
(3R)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 30044914
(3S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81126323
1-[[4-(1,3,4-thiadiazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122092432
1-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808851
(3S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81118220
(3R)-1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81119979

Frequently Asked Questions

What is the IUPAC name of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122077497) is 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2nnc(-c3ccsc3)s2)C1.
What is the InChIKey of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZGEHLFWEGFSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c18-11(19)8-2-1-4-17(6-8)13(20)14-12-16-15-10(22-12)9-3-5-21-7-9/h3,5,7-8H,1-2,4,6H2,(H,18,19)(H,14,16,20).
What are the key properties of 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid?
1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122077497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).