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

C23H23FN4OS2 — CID 147344924

IUPAC2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H23FN4OS2/c1-2-28-7-4-15(23(28)5-8-29-12-23)20-9-14-17(3-6-25-22(14)31-20)27-18-11-19-21(10-16(18)24)30-13-26-19/h3,6,9-11,13,15H,2,4-5,7-8,12H2,1H3,(H,25,27)
InChIKeyDEFVKYWILXQRPI-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.76
Rot. Bonds4

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

2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147344924) has the molecular formula C23H23FN4OS2 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147344924
Molecular FormulaC23H23FN4OS2
Molecular Weight454.60 g/mol
Exact Mass454.13
IUPAC Name2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H23FN4OS2/c1-2-28-7-4-15(23(28)5-8-29-12-23)20-9-14-17(3-6-25-22(14)31-20)27-18-11-19-21(10-16(18)24)30-13-26-19/h3,6,9-11,13,15H,2,4-5,7-8,12H2,1H3,(H,25,27)
InChIKeyDEFVKYWILXQRPI-UHFFFAOYSA-N
XLogP5.76
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine (CID 147344924) is 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is CCN1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C12CCOC2.
What is the InChIKey of 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is DEFVKYWILXQRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS2/c1-2-28-7-4-15(23(28)5-8-29-12-23)20-9-14-17(3-6-25-22(14)31-20)27-18-11-19-21(10-16(18)24)30-13-26-19/h3,6,9-11,13,15H,2,4-5,7-8,12H2,1H3,(H,25,27).
What are the key properties of 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine?
2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 454.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)-N-(6-fluoro-1,3-benzothiazol-5-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147344924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).