N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C25H23FN4O3S2 — CID 71738384

About N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 71738384) has the molecular formula C25H23FN4O3S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide
• PubChem CID: 71738384
• Molecular Formula: C25H23FN4O3S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide
• SMILES: CN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2cccc3scnc23)c1
• InChI: InChI=1S/C25H23FN4O3S2/c1-30(12-4-7-21-20-11-10-18(26)14-22(20)33-28-21)15-17-5-2-6-19(13-17)29-35(31,32)24-9-3-8-23-25(24)27-16-34-23/h2-3,5-6,8-11,13-14,16,29H,4,7,12,15H2,1H3
• InChIKey: FNIKVHQLLGOCAR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide?

The IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 71738384) is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

What is the SMILES notation for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide?

The canonical SMILES for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2cccc3scnc23)c1.

What is the InChIKey of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide?

The InChIKey is FNIKVHQLLGOCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S2/c1-30(12-4-7-21-20-11-10-18(26)14-22(20)33-28-21)15-17-5-2-6-19(13-17)29-35(31,32)24-9-3-8-23-25(24)27-16-34-23/h2-3,5-6,8-11,13-14,16,29H,4,7,12,15H2,1H3.

What are the key properties of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide?

N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 510.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 71738384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).