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

C16H20N4O2S2 — CID 71850455

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C16H20N4O2S2/c21-24(22,12-13-4-2-1-3-5-13)20-10-8-19(9-11-20)16-18-17-15(23-16)14-6-7-14/h1-5,14H,6-12H2
InChIKeyKAVOWFJWWQLGQA-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.07
Rot. Bonds5

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

2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (PubChem CID 71850455) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
PubChem CID71850455
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C16H20N4O2S2/c21-24(22,12-13-4-2-1-3-5-13)20-10-8-19(9-11-20)16-18-17-15(23-16)14-6-7-14/h1-5,14H,6-12H2
InChIKeyKAVOWFJWWQLGQA-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (CID 71850455) is 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is O=S(=O)(Cc1ccccc1)N1CCN(c2nnc(C3CC3)s2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The InChIKey is KAVOWFJWWQLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c21-24(22,12-13-4-2-1-3-5-13)20-10-8-19(9-11-20)16-18-17-15(23-16)14-6-7-14/h1-5,14H,6-12H2.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole has a molecular weight of 364.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is sourced from PubChem (CID 71850455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).