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

C22H20N4OS2 — CID 152919965

IUPACN-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C22H20N4OS2/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/h2-5,7,10-11,13H,6,8-9,12H2,1H3,(H,23,25)
InChIKeyUIWRASSZHMYQSQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.14
Rot. Bonds3

About N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 152919965) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
PubChem CID152919965
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC NameN-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine
SMILESCN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2
InChIInChI=1S/C22H20N4OS2/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/h2-5,7,10-11,13H,6,8-9,12H2,1H3,(H,23,25)
InChIKeyUIWRASSZHMYQSQ-UHFFFAOYSA-N
XLogP5.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]non-3-en-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]non-3-en-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]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine (CID 152919965) is N-(1,3-benzothiazol-5-yl)-2-(1-methyl-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-methyl-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-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine is CN1CC=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C12CCOC2.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
The InChIKey is UIWRASSZHMYQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/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/h2-5,7,10-11,13H,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]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine?
N-(1,3-benzothiazol-5-yl)-2-(1-methyl-7-oxa-1-azaspiro[4.4]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 420.56 g/mol, XLogP of 5.14, 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]non-3-en-4-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 152919965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).