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

C20H19ClN4O2S — CID 137408384

IUPAC2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(Cl)cccc4s3)C2)C1
InChIInChI=1S/C20H19ClN4O2S/c21-14-4-1-5-15-16(14)25-19(28-15)24-11-7-20(8-11)9-12(10-20)27-18-13(17(22)26)3-2-6-23-18/h1-6,11-12H,7-10H2,(H2,22,26)(H,24,25)
InChIKeyWZBIYYCXPZEJQX-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.25
Rot. Bonds5

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

2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 137408384) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID137408384
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(Cl)cccc4s3)C2)C1
InChIInChI=1S/C20H19ClN4O2S/c21-14-4-1-5-15-16(14)25-19(28-15)24-11-7-20(8-11)9-12(10-20)27-18-13(17(22)26)3-2-6-23-18/h1-6,11-12H,7-10H2,(H2,22,26)(H,24,25)
InChIKeyWZBIYYCXPZEJQX-UHFFFAOYSA-N
XLogP4.25
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 137408384) is 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nc4c(Cl)cccc4s3)C2)C1.
What is the InChIKey of 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is WZBIYYCXPZEJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c21-14-4-1-5-15-16(14)25-19(28-15)24-11-7-20(8-11)9-12(10-20)27-18-13(17(22)26)3-2-6-23-18/h1-6,11-12H,7-10H2,(H2,22,26)(H,24,25).
What are the key properties of 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chloro-1,3-benzothiazol-2-yl)amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 137408384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).