carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

C26H26ClF2N5O2S — CID 143478241

About carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 143478241) has the molecular formula C26H26ClF2N5O2S and a molecular weight of 546.04 g/mol. Its IUPAC name is carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• PubChem CID: 143478241
• Molecular Formula: C26H26ClF2N5O2S
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.15
• IUPAC Name: carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
• SMILES: CC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(Cc2ccc(Cl)cc2)C1.[H]/N=C(\OC(N)=O)c1cscn1
• InChI: InChI=1S/C21H21ClF2N2.C5H5N3O2S/c1-21(2,24)20(16-7-15(10-25)8-19(23)9-16)17-12-26(13-17)11-14-3-5-18(22)6-4-14;6-4(10-5(7)9)3-1-11-2-8-3/h3-9,17,20H,11-13H2,1-2H3;1-2,6H,(H2,7,9)/b;6-4-
• InChIKey: ZBRTZZLBVNVSKZ-QQLTZMNSSA-N
• XLogP: 5.88
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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 carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?

The IUPAC name of carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 143478241) is carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

What is the SMILES notation for carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?

The canonical SMILES for carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is CC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(Cc2ccc(Cl)cc2)C1.[H]/N=C(\OC(N)=O)c1cscn1.

What is the InChIKey of carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?

The InChIKey is ZBRTZZLBVNVSKZ-QQLTZMNSSA-N. The full InChI is InChI=1S/C21H21ClF2N2.C5H5N3O2S/c1-21(2,24)20(16-7-15(10-25)8-19(23)9-16)17-12-26(13-17)11-14-3-5-18(22)6-4-14;6-4(10-5(7)9)3-1-11-2-8-3/h3-9,17,20H,11-13H2,1-2H3;1-2,6H,(H2,7,9)/b;6-4-.

What are the key properties of carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?

carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 546.04 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 143478241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).