4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide

C22H21FN6O3S — CID 154833040

About 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide

4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 154833040) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
• PubChem CID: 154833040
• Molecular Formula: C22H21FN6O3S
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.14
• IUPAC Name: 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
• SMILES: O=C(NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
• InChI: InChI=1S/C22H21FN6O3S/c23-18-13-16(5-6-19(18)29-8-7-24-15-29)14-25-22(30)28-11-9-27(10-12-28)21-17-3-1-2-4-20(17)33(31,32)26-21/h1-8,13,15H,9-12,14H2,(H,25,30)
• InChIKey: BVQOZXAOOHKROO-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 99.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?

The IUPAC name of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide (CID 154833040) is 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(-n2ccnc2)c(F)c1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.

What is the InChIKey of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?

The InChIKey is BVQOZXAOOHKROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c23-18-13-16(5-6-19(18)29-8-7-24-15-29)14-25-22(30)28-11-9-27(10-12-28)21-17-3-1-2-4-20(17)33(31,32)26-21/h1-8,13,15H,9-12,14H2,(H,25,30).

What are the key properties of 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide?

4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 154833040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).