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

C16H18N4O3S2 — CID 122086950

IUPAC1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nc(SCc3ccccc3)ns2)CC1
InChIInChI=1S/C16H18N4O3S2/c21-13(22)12-6-8-20(9-7-12)16(23)18-14-17-15(19-25-14)24-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,17,18,19,23)
InChIKeyNLQKHPCWILVALJ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.16
Rot. Bonds5

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

1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122086950) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122086950
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nc(SCc3ccccc3)ns2)CC1
InChIInChI=1S/C16H18N4O3S2/c21-13(22)12-6-8-20(9-7-12)16(23)18-14-17-15(19-25-14)24-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,17,18,19,23)
InChIKeyNLQKHPCWILVALJ-UHFFFAOYSA-N
XLogP3.16
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid (CID 122086950) is 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2nc(SCc3ccccc3)ns2)CC1.
What is the InChIKey of 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is NLQKHPCWILVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c21-13(22)12-6-8-20(9-7-12)16(23)18-14-17-15(19-25-14)24-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)(H,17,18,19,23).
What are the key properties of 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 378.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122086950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).