N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide

C30H39N6O3S+ — CID 166022537

About N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide

N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 166022537) has the molecular formula C30H39N6O3S+ and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 166022537
• Molecular Formula: C30H39N6O3S+
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.28
• IUPAC Name: N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3s[n+](C4CCN(C)CC4)cc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CCOC3)c2)C1
• InChI: InChI=1S/C30H38N6O3S/c1-19-3-5-26(20-4-6-27-22(13-20)17-36(40-27)24-7-10-34(2)11-8-24)35(16-19)30(38)29(37)33-23-14-25(28(31)32-15-23)21-9-12-39-18-21/h4,6,13-15,17,19,21,24,26H,3,5,7-12,16,18H2,1-2H3,(H2-,31,32,33,37,38)/p+1/t19-,21?,26+/m0/s1
• InChIKey: XYYNDUGBPYCLBN-JBJIOCITSA-O
• XLogP: 3.87
• TPSA: 104.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 166022537) is N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3s[n+](C4CCN(C)CC4)cc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C3CCOC3)c2)C1.

What is the InChIKey of N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide?

The InChIKey is XYYNDUGBPYCLBN-JBJIOCITSA-O. The full InChI is InChI=1S/C30H38N6O3S/c1-19-3-5-26(20-4-6-27-22(13-20)17-36(40-27)24-7-10-34(2)11-8-24)35(16-19)30(38)29(37)33-23-14-25(28(31)32-15-23)21-9-12-39-18-21/h4,6,13-15,17,19,21,24,26H,3,5,7-12,16,18H2,1-2H3,(H2-,31,32,33,37,38)/p+1/t19-,21?,26+/m0/s1.

What are the key properties of N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide?

N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 563.75 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-(oxolan-3-yl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,2-benzothiazol-2-ium-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166022537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).