N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine

C21H19FN4OS2 — CID 147877039

IUPACN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESFc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOC4)cc12
InChIInChI=1S/C21H19FN4OS2/c22-14-8-19-17(24-11-28-19)9-16(14)26-15-2-4-23-20-12(15)7-18(29-20)13-1-5-25-21(13)3-6-27-10-21/h2,4,7-9,11,13,25H,1,3,5-6,10H2,(H,23,26)
InChIKeyHZSKSNWUHHKOLL-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.02
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine

N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147877039) has the molecular formula C21H19FN4OS2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147877039
Molecular FormulaC21H19FN4OS2
Molecular Weight426.54 g/mol
Exact Mass426.10
IUPAC NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESFc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOC4)cc12
InChIInChI=1S/C21H19FN4OS2/c22-14-8-19-17(24-11-28-19)9-16(14)26-15-2-4-23-20-12(15)7-18(29-20)13-1-5-25-21(13)3-6-27-10-21/h2,4,7-9,11,13,25H,1,3,5-6,10H2,(H,23,26)
InChIKeyHZSKSNWUHHKOLL-UHFFFAOYSA-N
XLogP5.02
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (CID 147877039) is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine is Fc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOC4)cc12.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is HZSKSNWUHHKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS2/c22-14-8-19-17(24-11-28-19)9-16(14)26-15-2-4-23-20-12(15)7-18(29-20)13-1-5-25-21(13)3-6-27-10-21/h2,4,7-9,11,13,25H,1,3,5-6,10H2,(H,23,26).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 426.54 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147877039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).