2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C20H19FN4O2S — CID 146586010

IUPAC2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4ccc(F)cc4s3)C2)C1
InChIInChI=1S/C20H19FN4O2S/c21-11-3-4-15-16(6-11)28-19(25-15)24-12-7-20(8-12)9-13(10-20)27-18-14(17(22)26)2-1-5-23-18/h1-6,12-13H,7-10H2,(H2,22,26)(H,24,25)
InChIKeyFOWITKCZKPTDMD-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.73
Rot. Bonds5

About 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146586010) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146586010
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4ccc(F)cc4s3)C2)C1
InChIInChI=1S/C20H19FN4O2S/c21-11-3-4-15-16(6-11)28-19(25-15)24-12-7-20(8-12)9-13(10-20)27-18-14(17(22)26)2-1-5-23-18/h1-6,12-13H,7-10H2,(H2,22,26)(H,24,25)
InChIKeyFOWITKCZKPTDMD-UHFFFAOYSA-N
XLogP3.73
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146586010) is 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nc4ccc(F)cc4s3)C2)C1.
What is the InChIKey of 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is FOWITKCZKPTDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c21-11-3-4-15-16(6-11)28-19(25-15)24-12-7-20(8-12)9-13(10-20)27-18-14(17(22)26)2-1-5-23-18/h1-6,12-13H,7-10H2,(H2,22,26)(H,24,25).
What are the key properties of 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).