2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C20H18BrFN4O2S — CID 146585996

IUPAC2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4cc(F)c(Br)cc4s3)C2)C1
InChIInChI=1S/C20H18BrFN4O2S/c21-13-4-16-15(5-14(13)22)26-19(29-16)25-10-6-20(7-10)8-11(9-20)28-18-12(17(23)27)2-1-3-24-18/h1-5,10-11H,6-9H2,(H2,23,27)(H,25,26)
InChIKeyPNRCARHOBGABQS-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.49
Rot. Bonds5

About 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146585996) has the molecular formula C20H18BrFN4O2S and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146585996
Molecular FormulaC20H18BrFN4O2S
Molecular Weight477.36 g/mol
Exact Mass476.03
IUPAC Name2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4cc(F)c(Br)cc4s3)C2)C1
InChIInChI=1S/C20H18BrFN4O2S/c21-13-4-16-15(5-14(13)22)26-19(29-16)25-10-6-20(7-10)8-11(9-20)28-18-12(17(23)27)2-1-3-24-18/h1-5,10-11H,6-9H2,(H2,23,27)(H,25,26)
InChIKeyPNRCARHOBGABQS-UHFFFAOYSA-N
XLogP4.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide with MolForge

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Related Compounds

US11299488, Example 4
CID 137408384
US11306081, Example 015
CID 137419170
US11299488, Example 12
CID 146585997
US11299488, Example 2
CID 146586010
US11299488, Example 7
CID 146586044
US11299488, Example 11
CID 146586001
US11299488, Example 8
CID 146586000
US11299488, Example 3
CID 146586005
US11299488, Example 5
CID 146586027
US11299488, Example 15
CID 146586040
US11299488, Example 13
CID 146586050
2-[4-[2-[(5-Bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137419492

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146585996) is 2-[6-[(6-bromo-5-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-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nc4cc(F)c(Br)cc4s3)C2)C1.
What is the InChIKey of 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is PNRCARHOBGABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2S/c21-13-4-16-15(5-14(13)22)26-19(29-16)25-10-6-20(7-10)8-11(9-20)28-18-12(17(23)27)2-1-3-24-18/h1-5,10-11H,6-9H2,(H2,23,27)(H,25,26).
What are the key properties of 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146585996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).