2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole

C16H20N4S — CID 133365872

IUPAC2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESc1ccc(CN2CCN(c3nnc(C4CC4)s3)CC2)cc1
InChIInChI=1S/C16H20N4S/c1-2-4-13(5-3-1)12-19-8-10-20(11-9-19)16-18-17-15(21-16)14-6-7-14/h1-5,14H,6-12H2
InChIKeyCKVVEBIWIREHSZ-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.74
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole

2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (PubChem CID 133365872) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
PubChem CID133365872
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESc1ccc(CN2CCN(c3nnc(C4CC4)s3)CC2)cc1
InChIInChI=1S/C16H20N4S/c1-2-4-13(5-3-1)12-19-8-10-20(11-9-19)16-18-17-15(21-16)14-6-7-14/h1-5,14H,6-12H2
InChIKeyCKVVEBIWIREHSZ-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (CID 133365872) is 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is c1ccc(CN2CCN(c3nnc(C4CC4)s3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The InChIKey is CKVVEBIWIREHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-2-4-13(5-3-1)12-19-8-10-20(11-9-19)16-18-17-15(21-16)14-6-7-14/h1-5,14H,6-12H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole has a molecular weight of 300.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is sourced from PubChem (CID 133365872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).