5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine

C16H22N6S — CID 167782969

IUPAC5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(N2CCN(Cc3ccc4c(c3)CCNC4)CC2)n1
InChIInChI=1S/C16H22N6S/c17-15-19-16(23-20-15)22-7-5-21(6-8-22)11-12-1-2-14-10-18-4-3-13(14)9-12/h1-2,9,18H,3-8,10-11H2,(H2,17,20)
InChIKeyUAYPTGVUFSBUCF-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.09
Rot. Bonds3

About 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine

5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine (PubChem CID 167782969) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine
PubChem CID167782969
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(N2CCN(Cc3ccc4c(c3)CCNC4)CC2)n1
InChIInChI=1S/C16H22N6S/c17-15-19-16(23-20-15)22-7-5-21(6-8-22)11-12-1-2-14-10-18-4-3-13(14)9-12/h1-2,9,18H,3-8,10-11H2,(H2,17,20)
InChIKeyUAYPTGVUFSBUCF-UHFFFAOYSA-N
XLogP1.09
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine (CID 167782969) is 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine is Nc1nsc(N2CCN(Cc3ccc4c(c3)CCNC4)CC2)n1.
What is the InChIKey of 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine?
The InChIKey is UAYPTGVUFSBUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6S/c17-15-19-16(23-20-15)22-7-5-21(6-8-22)11-12-1-2-14-10-18-4-3-13(14)9-12/h1-2,9,18H,3-8,10-11H2,(H2,17,20).
What are the key properties of 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine?
5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine has a molecular weight of 330.46 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazin-1-yl]-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 167782969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).