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

C26H33N7O3S — CID 137288527

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

methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 137288527) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 137288527
• Molecular Formula: C26H33N7O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.24
• IUPAC Name: methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C(C)(C)C)S3)CC1
• InChI: InChI=1S/C26H33N7O3S/c1-25(2,3)33-16-17-15-18(5-6-20(17)37-33)30-22(28)21-19(7-12-29-23(21)34)31-26(8-11-27)9-13-32(14-10-26)24(35)36-4/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34)
• InChIKey: CNWZKKMKUSLCTH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (CID 137288527) is methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.

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

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

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

The InChIKey is CNWZKKMKUSLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-25(2,3)33-16-17-15-18(5-6-20(17)37-33)30-22(28)21-19(7-12-29-23(21)34)31-26(8-11-27)9-13-32(14-10-26)24(35)36-4/h5-7,12,15H,8-10,13-14,16H2,1-4H3,(H2,28,30)(H2,29,31,34).

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

methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137288527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).