2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C20H18ClFN4O2S — CID 146586044

IUPAC2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(F)cc(Cl)cc4s3)C2)C1
InChIInChI=1S/C20H18ClFN4O2S/c21-10-4-14(22)16-15(5-10)29-19(26-16)25-11-6-20(7-11)8-12(9-20)28-18-13(17(23)27)2-1-3-24-18/h1-5,11-12H,6-9H2,(H2,23,27)(H,25,26)
InChIKeyQZKRRWYCIMCLDV-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.38
Rot. Bonds5

About 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146586044) has the molecular formula C20H18ClFN4O2S and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146586044
Molecular FormulaC20H18ClFN4O2S
Molecular Weight432.91 g/mol
Exact Mass432.08
IUPAC Name2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(F)cc(Cl)cc4s3)C2)C1
InChIInChI=1S/C20H18ClFN4O2S/c21-10-4-14(22)16-15(5-10)29-19(26-16)25-11-6-20(7-11)8-12(9-20)28-18-13(17(23)27)2-1-3-24-18/h1-5,11-12H,6-9H2,(H2,23,27)(H,25,26)
InChIKeyQZKRRWYCIMCLDV-UHFFFAOYSA-N
XLogP4.38
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146586044) is 2-[6-[(6-chloro-4-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-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(F)cc(Cl)cc4s3)C2)C1.
What is the InChIKey of 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is QZKRRWYCIMCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S/c21-10-4-14(22)16-15(5-10)29-19(26-16)25-11-6-20(7-11)8-12(9-20)28-18-13(17(23)27)2-1-3-24-18/h1-5,11-12H,6-9H2,(H2,23,27)(H,25,26).
What are the key properties of 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-chloro-4-fluoro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146586044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).