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

C23H22N4OS2 — CID 147722958

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H22N4OS2/c1-2-27-9-6-17(23(27)7-10-28-13-23)21-12-16-18(5-8-24-22(16)30-21)26-15-3-4-20-19(11-15)25-14-29-20/h3-6,8,11-12,14H,2,7,9-10,13H2,1H3,(H,24,26)
InChIKeyGWXVLNHXGLLKOC-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.53
Rot. Bonds4

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

N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 147722958) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID147722958
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCCN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H22N4OS2/c1-2-27-9-6-17(23(27)7-10-28-13-23)21-12-16-18(5-8-24-22(16)30-21)26-15-3-4-20-19(11-15)25-14-29-20/h3-6,8,11-12,14H,2,7,9-10,13H2,1H3,(H,24,26)
InChIKeyGWXVLNHXGLLKOC-UHFFFAOYSA-N
XLogP5.53
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine (CID 147722958) is N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine is CCN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is GWXVLNHXGLLKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-2-27-9-6-17(23(27)7-10-28-13-23)21-12-16-18(5-8-24-22(16)30-21)26-15-3-4-20-19(11-15)25-14-29-20/h3-6,8,11-12,14H,2,7,9-10,13H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 434.59 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2-(1-ethyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 147722958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).