ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C21H36N6O2S — CID 111765861

About ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111765861) has the molecular formula C21H36N6O2S and a molecular weight of 436.63 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
• PubChem CID: 111765861
• Molecular Formula: C21H36N6O2S
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.26
• IUPAC Name: ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(Cc3csc(C)n3)CC2)CC1
• InChI: InChI=1S/C21H36N6O2S/c1-4-29-21(28)27-11-7-18(8-12-27)25-20(22-3)23-13-17-5-9-26(10-6-17)14-19-15-30-16(2)24-19/h15,17-18H,4-14H2,1-3H3,(H2,22,23,25)
• InChIKey: CCZJZTHHVLZCMX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111765861) is ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(Cc3csc(C)n3)CC2)CC1.

What is the InChIKey of ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?

The InChIKey is CCZJZTHHVLZCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2S/c1-4-29-21(28)27-11-7-18(8-12-27)25-20(22-3)23-13-17-5-9-26(10-6-17)14-19-15-30-16(2)24-19/h15,17-18H,4-14H2,1-3H3,(H2,22,23,25).

What are the key properties of ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?

ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 436.63 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111765861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).