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

C24H29N7O4S — CID 137288508

About methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288508) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 137288508
• Molecular Formula: C24H29N7O4S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.20
• IUPAC Name: methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC)CC4)cc[nH]c3=O)ccc2S1=O
• InChI: InChI=1S/C24H29N7O4S/c1-3-31-15-16-14-17(4-5-19(16)36(31)34)28-21(26)20-18(6-11-27-22(20)32)29-24(7-10-25)8-12-30(13-9-24)23(33)35-2/h4-6,11,14H,3,7-9,12-13,15H2,1-2H3,(H2,26,28)(H2,27,29,32)
• InChIKey: XDNDMVYQFBNGDG-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 156.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	2.20
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-ethyl-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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288508) is methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-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-ethyl-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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC)CC4)cc[nH]c3=O)ccc2S1=O.

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

The InChIKey is XDNDMVYQFBNGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-3-31-15-16-14-17(4-5-19(16)36(31)34)28-21(26)20-18(6-11-27-22(20)32)29-24(7-10-25)8-12-30(13-9-24)23(33)35-2/h4-6,11,14H,3,7-9,12-13,15H2,1-2H3,(H2,26,28)(H2,27,29,32).

What are the key properties of methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 511.61 g/mol, XLogP of 2.20, 6 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-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).