ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate

C22H30N3O3S+ — CID 8560490

About ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8560490) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate
• PubChem CID: 8560490
• Molecular Formula: C22H30N3O3S+
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.20
• IUPAC Name: ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[NH+](CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1
• InChI: InChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/p+1/t17-/m0/s1
• InChIKey: UPTUFVQRAOFVQX-KRWDZBQOSA-O
• XLogP: 1.86
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate (CID 8560490) is ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1.

What is the InChIKey of ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate?

The InChIKey is UPTUFVQRAOFVQX-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-2-28-22(27)17-6-5-11-24(14-17)15-20(26)25-12-9-16(10-13-25)21-23-18-7-3-4-8-19(18)29-21/h3-4,7-8,16-17H,2,5-6,9-15H2,1H3/p+1/t17-/m0/s1.

What are the key properties of ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate?

ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8560490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).