N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C28H36FN7O3S — CID 137288730

About N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288730) has the molecular formula C28H36FN7O3S and a molecular weight of 569.71 g/mol. Its IUPAC name is N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288730
• Molecular Formula: C28H36FN7O3S
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.26
• IUPAC Name: N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CC(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCC(N5CC(F)C5)CC4)cc[nH]c3=O)ccc2S1(=O)=O
• InChI: InChI=1S/C28H36FN7O3S/c1-27(2,3)36-15-18-14-20(4-5-23(18)40(36,38)39)33-25(31)24-22(8-13-32-26(24)37)34-28(11-12-30)9-6-21(7-10-28)35-16-19(29)17-35/h4-5,8,13-14,19,21H,6-7,9-11,15-17H2,1-3H3,(H2,31,33)(H2,32,34,37)
• InChIKey: FYVKBDLXHJIHJT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.38
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 N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288730) is N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCC(N5CC(F)C5)CC4)cc[nH]c3=O)ccc2S1(=O)=O.

What is the InChIKey of N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is FYVKBDLXHJIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O3S/c1-27(2,3)36-15-18-14-20(4-5-23(18)40(36,38)39)33-25(31)24-22(8-13-32-26(24)37)34-28(11-12-30)9-6-21(7-10-28)35-16-19(29)17-35/h4-5,8,13-14,19,21H,6-7,9-11,15-17H2,1-3H3,(H2,31,33)(H2,32,34,37).

What are the key properties of N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 569.71 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)-4-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).