N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C19H24F2N4OS — CID 171529970

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 171529970) has the molecular formula C19H24F2N4OS and a molecular weight of 394.49 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
• PubChem CID: 171529970
• Molecular Formula: C19H24F2N4OS
• Molecular Weight: 394.49 g/mol
• Exact Mass: 394.16
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
• SMILES: CN(C)CCN1C2CCC(C(=O)Nc3nc4c(F)cc(F)cc4s3)C1CC2
• InChI: InChI=1S/C19H24F2N4OS/c1-24(2)7-8-25-12-3-5-13(15(25)6-4-12)18(26)23-19-22-17-14(21)9-11(20)10-16(17)27-19/h9-10,12-13,15H,3-8H2,1-2H3,(H,22,23,26)
• InChIKey: SZKUWZSWISONRG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 171529970) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is CN(C)CCN1C2CCC(C(=O)Nc3nc4c(F)cc(F)cc4s3)C1CC2.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The InChIKey is SZKUWZSWISONRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4OS/c1-24(2)7-8-25-12-3-5-13(15(25)6-4-12)18(26)23-19-22-17-14(21)9-11(20)10-16(17)27-19/h9-10,12-13,15H,3-8H2,1-2H3,(H,22,23,26).

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 171529970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).