1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde

C12H14N4OS — CID 50742381

IUPAC1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C12H14N4OS/c17-9-10-5-4-8-16(10)12-14-13-11(18-12)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2
InChIKeyRZYWYOIIYWPIFH-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.13
Rot. Bonds3

About 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde

1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde (PubChem CID 50742381) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde
PubChem CID50742381
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nnc(N2CCCCC2)s1
InChIInChI=1S/C12H14N4OS/c17-9-10-5-4-8-16(10)12-14-13-11(18-12)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2
InChIKeyRZYWYOIIYWPIFH-UHFFFAOYSA-N
XLogP2.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde (CID 50742381) is 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nnc(N2CCCCC2)s1.
What is the InChIKey of 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde?
The InChIKey is RZYWYOIIYWPIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-9-10-5-4-8-16(10)12-14-13-11(18-12)15-6-2-1-3-7-15/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde?
1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde has a molecular weight of 262.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 50742381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).