methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C26H33N7O4S — CID 137288617

About methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288617) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 137288617
• Molecular Formula: C26H33N7O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.23
• IUPAC Name: methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(C)C)S3=O)CC1
• InChI: InChI=1S/C26H33N7O4S/c1-17(2)15-33-16-18-14-19(4-5-21(18)38(33)36)30-23(28)22-20(6-11-29-24(22)34)31-26(7-10-27)8-12-32(13-9-26)25(35)37-3/h4-6,11,14,17H,7-9,12-13,15-16H2,1-3H3,(H2,28,30)(H2,29,31,34)
• InChIKey: UZMVLSADFFRDAM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 156.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288617) is methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(C)C)S3=O)CC1.

What is the InChIKey of methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is UZMVLSADFFRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-17(2)15-33-16-18-14-19(4-5-21(18)38(33)36)30-23(28)22-20(6-11-29-24(22)34)31-26(7-10-27)8-12-32(13-9-26)25(35)37-3/h4-6,11,14,17H,7-9,12-13,15-16H2,1-3H3,(H2,28,30)(H2,29,31,34).

What are the key properties of methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).