N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine

C22H21FN4OS2 — CID 148695177

IUPACN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESFc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOCC4)cc12
InChIInChI=1S/C22H21FN4OS2/c23-15-10-20-18(25-12-29-20)11-17(15)27-16-2-5-24-21-13(16)9-19(30-21)14-1-6-26-22(14)3-7-28-8-4-22/h2,5,9-12,14,26H,1,3-4,6-8H2,(H,24,27)
InChIKeyNUGOAWGJNLPHHY-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.41
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine

N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 148695177) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID148695177
Molecular FormulaC22H21FN4OS2
Molecular Weight440.57 g/mol
Exact Mass440.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESFc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOCC4)cc12
InChIInChI=1S/C22H21FN4OS2/c23-15-10-20-18(25-12-29-20)11-17(15)27-16-2-5-24-21-13(16)9-19(30-21)14-1-6-26-22(14)3-7-28-8-4-22/h2,5,9-12,14,26H,1,3-4,6-8H2,(H,24,27)
InChIKeyNUGOAWGJNLPHHY-UHFFFAOYSA-N
XLogP5.41
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.41
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-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine (CID 148695177) is N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine is Fc1cc2scnc2cc1Nc1ccnc2sc(C3CCNC34CCOCC4)cc12.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is NUGOAWGJNLPHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c23-15-10-20-18(25-12-29-20)11-17(15)27-16-2-5-24-21-13(16)9-19(30-21)14-1-6-26-22(14)3-7-28-8-4-22/h2,5,9-12,14,26H,1,3-4,6-8H2,(H,24,27).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(6-fluoro-1,3-benzothiazol-5-yl)-2-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 440.57 g/mol, XLogP of 5.41, 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-(8-oxa-1-azaspiro[4.5]decan-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 148695177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).