4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde

C9H15N5OS — CID 82477524

IUPAC4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde
SMILESNCCc1nnc(N2CCN(C=O)CC2)s1
InChIInChI=1S/C9H15N5OS/c10-2-1-8-11-12-9(16-8)14-5-3-13(7-15)4-6-14/h7H,1-6,10H2
InChIKeyLPXGYACVCGDPNV-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.68
Rot. Bonds4

About 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde

4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde (PubChem CID 82477524) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde
PubChem CID82477524
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde
SMILESNCCc1nnc(N2CCN(C=O)CC2)s1
InChIInChI=1S/C9H15N5OS/c10-2-1-8-11-12-9(16-8)14-5-3-13(7-15)4-6-14/h7H,1-6,10H2
InChIKeyLPXGYACVCGDPNV-UHFFFAOYSA-N
XLogP-0.68
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
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 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde (CID 82477524) is 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde is NCCc1nnc(N2CCN(C=O)CC2)s1.
What is the InChIKey of 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde?
The InChIKey is LPXGYACVCGDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c10-2-1-8-11-12-9(16-8)14-5-3-13(7-15)4-6-14/h7H,1-6,10H2.
What are the key properties of 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde?
4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde has a molecular weight of 241.32 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82477524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).