[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium

C18H27N4O2S+ — CID 8805132

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium (PubChem CID 8805132) has the molecular formula C18H27N4O2S+ and a molecular weight of 363.51 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
• PubChem CID: 8805132
• Molecular Formula: C18H27N4O2S+
• Molecular Weight: 363.51 g/mol
• Exact Mass: 363.18
• IUPAC Name: [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
• SMILES: CCCNC(=O)[C@@H](C)NC(=O)C[NH+](C)[C@@H](C)c1nc2ccccc2s1
• InChI: InChI=1S/C18H26N4O2S/c1-5-10-19-17(24)12(2)20-16(23)11-22(4)13(3)18-21-14-8-6-7-9-15(14)25-18/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,24)(H,20,23)/p+1/t12-,13+/m1/s1
• InChIKey: VHEWZIBJHOXKNZ-OLZOCXBDSA-O
• XLogP: 0.90
• TPSA: 75.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.51
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?

The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium (CID 8805132) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium.

What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?

The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium is CCCNC(=O)[C@@H](C)NC(=O)C[NH+](C)[C@@H](C)c1nc2ccccc2s1.

What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?

The InChIKey is VHEWZIBJHOXKNZ-OLZOCXBDSA-O. The full InChI is InChI=1S/C18H26N4O2S/c1-5-10-19-17(24)12(2)20-16(23)11-22(4)13(3)18-21-14-8-6-7-9-15(14)25-18/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,24)(H,20,23)/p+1/t12-,13+/m1/s1.

What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium has a molecular weight of 363.51 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 8805132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).