1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C19H28N5OS2+ — CID 9379648

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 9379648) has the molecular formula C19H28N5OS2+ and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 9379648
• Molecular Formula: C19H28N5OS2+
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.17
• IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: CC(C)CNc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1
• InChI: InChI=1S/C19H27N5OS2/c1-15(2)12-20-18-21-22-19(27-18)26-14-17(25)24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,21)/p+1
• InChIKey: ICENSXJUVXKQTF-UHFFFAOYSA-O
• XLogP: 1.63
• TPSA: 62.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.60
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 9379648) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC(C)CNc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1.

What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is ICENSXJUVXKQTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N5OS2/c1-15(2)12-20-18-21-22-19(27-18)26-14-17(25)24-10-8-23(9-11-24)13-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,20,21)/p+1.

What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 406.60 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 9379648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).