4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C25H21F2N3O3S — CID 89409972

About 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 89409972) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 89409972
• Molecular Formula: C25H21F2N3O3S
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.13
• IUPAC Name: 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC1(C)OC[C@@H](Cc2cnc(-c3ccc(C(=O)Nc4nc5ccc(F)cc5s4)cc3)c(F)c2)O1
• InChI: InChI=1S/C25H21F2N3O3S/c1-25(2)32-13-18(33-25)9-14-10-19(27)22(28-12-14)15-3-5-16(6-4-15)23(31)30-24-29-20-8-7-17(26)11-21(20)34-24/h3-8,10-12,18H,9,13H2,1-2H3,(H,29,30,31)/t18-/m1/s1
• InChIKey: RLXYBBXAQRTKNZ-GOSISDBHSA-N
• XLogP: 5.58
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 89409972) is 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CC1(C)OC[C@@H](Cc2cnc(-c3ccc(C(=O)Nc4nc5ccc(F)cc5s4)cc3)c(F)c2)O1.

What is the InChIKey of 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is RLXYBBXAQRTKNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c1-25(2)32-13-18(33-25)9-14-10-19(27)22(28-12-14)15-3-5-16(6-4-15)23(31)30-24-29-20-8-7-17(26)11-21(20)34-24/h3-8,10-12,18H,9,13H2,1-2H3,(H,29,30,31)/t18-/m1/s1.

What are the key properties of 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 481.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 89409972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).