[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C21H31N4O2S+ — CID 8792884

About [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8792884) has the molecular formula C21H31N4O2S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 8792884
• Molecular Formula: C21H31N4O2S+
• Molecular Weight: 403.57 g/mol
• Exact Mass: 403.22
• IUPAC Name: [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CC[NH+](CC(=O)NC(C)C)CC(=O)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C21H30N4O2S/c1-4-24(13-19(26)22-15(2)3)14-20(27)25-11-9-16(10-12-25)21-23-17-7-5-6-8-18(17)28-21/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,26)/p+1
• InChIKey: RWNRCVAEUVOZBJ-UHFFFAOYSA-O
• XLogP: 1.43
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.57
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8792884) is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)NC(C)C)CC(=O)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is RWNRCVAEUVOZBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N4O2S/c1-4-24(13-19(26)22-15(2)3)14-20(27)25-11-9-16(10-12-25)21-23-17-7-5-6-8-18(17)28-21/h5-8,15-16H,4,9-14H2,1-3H3,(H,22,26)/p+1.

What are the key properties of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 403.57 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8792884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).