1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C20H27N5O2S+2 — CID 8803381

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8803381) has the molecular formula C20H27N5O2S+2 and a molecular weight of 401.54 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
• PubChem CID: 8803381
• Molecular Formula: C20H27N5O2S+2
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.19
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
• SMILES: Cc1cc(C[NH+]2CCN(C(=O)C[NH+](C)Cc3nc4ccccc4s3)CC2)no1
• InChI: InChI=1S/C20H25N5O2S/c1-15-11-16(22-27-15)12-24-7-9-25(10-8-24)20(26)14-23(2)13-19-21-17-5-3-4-6-18(17)28-19/h3-6,11H,7-10,12-14H2,1-2H3/p+2
• InChIKey: ATZBVVYVAXTZJD-UHFFFAOYSA-P
• XLogP: -0.47
• TPSA: 68.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8803381) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is Cc1cc(C[NH+]2CCN(C(=O)C[NH+](C)Cc3nc4ccccc4s3)CC2)no1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The InChIKey is ATZBVVYVAXTZJD-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25N5O2S/c1-15-11-16(22-27-15)12-24-7-9-25(10-8-24)20(26)14-23(2)13-19-21-17-5-3-4-6-18(17)28-19/h3-6,11H,7-10,12-14H2,1-2H3/p+2.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 401.54 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8803381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).