N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

C19H23F3N4OS — CID 177079634

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 177079634) has the molecular formula C19H23F3N4OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 177079634
• Molecular Formula: C19H23F3N4OS
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.15
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCCN(CCN2CCC(F)C2)C1
• InChI: InChI=1S/C19H23F3N4OS/c20-13-3-5-26(11-13)7-6-25-4-1-2-12(10-25)18(27)24-19-23-17-15(22)8-14(21)9-16(17)28-19/h8-9,12-13H,1-7,10-11H2,(H,23,24,27)
• InChIKey: KSKWXCLHJTUBQW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	3.27
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)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide (CID 177079634) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide is O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCCN(CCN2CCC(F)C2)C1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is KSKWXCLHJTUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS/c20-13-3-5-26(11-13)7-6-25-4-1-2-12(10-25)18(27)24-19-23-17-15(22)8-14(21)9-16(17)28-19/h8-9,12-13H,1-7,10-11H2,(H,23,24,27).

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 412.48 g/mol, XLogP of 3.27, 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)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 177079634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).