N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide

C20H20F3N5O3S — CID 123363332

About N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 123363332) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
• PubChem CID: 123363332
• Molecular Formula: C20H20F3N5O3S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
• SMILES: O=C(Nc1nc2cc(F)c(F)cc2s1)N1CCN(c2ncc(CC(O)CO)cc2F)CC1
• InChI: InChI=1S/C20H20F3N5O3S/c21-13-7-16-17(8-14(13)22)32-19(25-16)26-20(31)28-3-1-27(2-4-28)18-15(23)6-11(9-24-18)5-12(30)10-29/h6-9,12,29-30H,1-5,10H2,(H,25,26,31)
• InChIKey: UOLQRBWQNMAJCD-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?

The IUPAC name of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide (CID 123363332) is N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide.

What is the SMILES notation for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?

The canonical SMILES for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide is O=C(Nc1nc2cc(F)c(F)cc2s1)N1CCN(c2ncc(CC(O)CO)cc2F)CC1.

What is the InChIKey of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?

The InChIKey is UOLQRBWQNMAJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c21-13-7-16-17(8-14(13)22)32-19(25-16)26-20(31)28-3-1-27(2-4-28)18-15(23)6-11(9-24-18)5-12(30)10-29/h6-9,12,29-30H,1-5,10H2,(H,25,26,31).

What are the key properties of N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide?

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 467.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 123363332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).