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

C21H20N4OS2 — CID 149139274

IUPACN-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESc1cc(Nc2ccc3scnc3c2)c2cc(C3CCNC34CCOC4)sc2n1
InChIInChI=1S/C21H20N4OS2/c1-2-18-17(23-12-27-18)9-13(1)25-16-4-6-22-20-14(16)10-19(28-20)15-3-7-24-21(15)5-8-26-11-21/h1-2,4,6,9-10,12,15,24H,3,5,7-8,11H2,(H,22,25)
InChIKeyRHIIGFVHKRTUIG-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.89
Rot. Bonds3

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

N-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 149139274) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(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-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID149139274
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESc1cc(Nc2ccc3scnc3c2)c2cc(C3CCNC34CCOC4)sc2n1
InChIInChI=1S/C21H20N4OS2/c1-2-18-17(23-12-27-18)9-13(1)25-16-4-6-22-20-14(16)10-19(28-20)15-3-7-24-21(15)5-8-26-11-21/h1-2,4,6,9-10,12,15,24H,3,5,7-8,11H2,(H,22,25)
InChIKeyRHIIGFVHKRTUIG-UHFFFAOYSA-N
XLogP4.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(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-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (CID 149139274) is N-(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-(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-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine is c1cc(Nc2ccc3scnc3c2)c2cc(C3CCNC34CCOC4)sc2n1.
What is the InChIKey of N-(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 RHIIGFVHKRTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-2-18-17(23-12-27-18)9-13(1)25-16-4-6-22-20-14(16)10-19(28-20)15-3-7-24-21(15)5-8-26-11-21/h1-2,4,6,9-10,12,15,24H,3,5,7-8,11H2,(H,22,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(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 408.55 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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 149139274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).