3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole

C19H20ClN5S — CID 71503359

IUPAC3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESClc1cc(-c2nsc(N3CCN(CCc4ccccc4)CC3)n2)ccn1
InChIInChI=1S/C19H20ClN5S/c20-17-14-16(6-8-21-17)18-22-19(26-23-18)25-12-10-24(11-13-25)9-7-15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2
InChIKeyKGKMGJYUYLSDED-UHFFFAOYSA-N
MW385.92 g/mol
LogP3.62
Rot. Bonds5

About 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole

3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71503359) has the molecular formula C19H20ClN5S and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71503359
Molecular FormulaC19H20ClN5S
Molecular Weight385.92 g/mol
Exact Mass385.11
IUPAC Name3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESClc1cc(-c2nsc(N3CCN(CCc4ccccc4)CC3)n2)ccn1
InChIInChI=1S/C19H20ClN5S/c20-17-14-16(6-8-21-17)18-22-19(26-23-18)25-12-10-24(11-13-25)9-7-15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2
InChIKeyKGKMGJYUYLSDED-UHFFFAOYSA-N
XLogP3.62
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 71503359) is 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole is Clc1cc(-c2nsc(N3CCN(CCc4ccccc4)CC3)n2)ccn1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is KGKMGJYUYLSDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5S/c20-17-14-16(6-8-21-17)18-22-19(26-23-18)25-12-10-24(11-13-25)9-7-15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2.
What are the key properties of 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 385.92 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-5-[4-(2-phenylethyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71503359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).