methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate

C20H26N3O3S2+ — CID 8653063

About methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate (PubChem CID 8653063) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate
• PubChem CID: 8653063
• Molecular Formula: C20H26N3O3S2+
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.14
• IUPAC Name: methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CN(C(=O)C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)CCS1
• InChI: InChI=1S/C20H25N3O3S2/c1-26-20(25)17-12-23(9-10-27-17)18(24)13-22-8-4-5-14(11-22)19-21-15-6-2-3-7-16(15)28-19/h2-3,6-7,14,17H,4-5,8-13H2,1H3/p+1/t14-,17-/m0/s1
• InChIKey: OBEBPZWGPOLHFD-YOEHRIQHSA-O
• XLogP: 1.18
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate (CID 8653063) is methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate.

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

The canonical SMILES for methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)C[NH+]2CCC[C@H](c3nc4ccccc4s3)C2)CCS1.

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

The InChIKey is OBEBPZWGPOLHFD-YOEHRIQHSA-O. The full InChI is InChI=1S/C20H25N3O3S2/c1-26-20(25)17-12-23(9-10-27-17)18(24)13-22-8-4-5-14(11-22)19-21-15-6-2-3-7-16(15)28-19/h2-3,6-7,14,17H,4-5,8-13H2,1H3/p+1/t14-,17-/m0/s1.

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

methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 8653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).