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

C22H22N4OS2 — CID 149365896

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C22H22N4OS2/c1-26-8-5-16(22(26)6-9-27-12-22)20-11-15-17(4-7-23-21(15)29-20)25-14-2-3-19-18(10-14)24-13-28-19/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H,23,25)
InChIKeyYIVNNRJXAAQIFL-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.23
Rot. Bonds3

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

N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 149365896) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID149365896
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C22H22N4OS2/c1-26-8-5-16(22(26)6-9-27-12-22)20-11-15-17(4-7-23-21(15)29-20)25-14-2-3-19-18(10-14)24-13-28-19/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H,23,25)
InChIKeyYIVNNRJXAAQIFL-UHFFFAOYSA-N
XLogP5.23
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine (CID 149365896) is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-(1-methyl-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-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine is CN1CCC(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is YIVNNRJXAAQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-26-8-5-16(22(26)6-9-27-12-22)20-11-15-17(4-7-23-21(15)29-20)25-14-2-3-19-18(10-14)24-13-28-19/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 422.58 g/mol, XLogP of 5.23, 3 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-methyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 149365896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).