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

C23H22F2N4OS2 — CID 147639586

IUPACN-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H22F2N4OS2/c1-2-29-7-4-14(23(29)5-8-30-11-23)17-9-13-16(3-6-26-22(13)32-17)28-20-15(24)10-18-21(19(20)25)27-12-31-18/h3,6,9-10,12,14H,2,4-5,7-8,11H2,1H3,(H,26,28)
InChIKeyGHIUEOXOLZFVOB-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.90
Rot. Bonds4

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

N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (PubChem CID 147639586) has the molecular formula C23H22F2N4OS2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
PubChem CID147639586
Molecular FormulaC23H22F2N4OS2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC NameN-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine
SMILESCCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C12CCOC2
InChIInChI=1S/C23H22F2N4OS2/c1-2-29-7-4-14(23(29)5-8-30-11-23)17-9-13-16(3-6-26-22(13)32-17)28-20-15(24)10-18-21(19(20)25)27-12-31-18/h3,6,9-10,12,14H,2,4-5,7-8,11H2,1H3,(H,26,28)
InChIKeyGHIUEOXOLZFVOB-UHFFFAOYSA-N
XLogP5.90
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The IUPAC name of N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine (CID 147639586) is N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is CCN1CCC(c2cc3c(Nc4c(F)cc5scnc5c4F)ccnc3s2)C12CCOC2.
What is the InChIKey of N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
The InChIKey is GHIUEOXOLZFVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4OS2/c1-2-29-7-4-14(23(29)5-8-30-11-23)17-9-13-16(3-6-26-22(13)32-17)28-20-15(24)10-18-21(19(20)25)27-12-31-18/h3,6,9-10,12,14H,2,4-5,7-8,11H2,1H3,(H,26,28).
What are the key properties of N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine?
N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine has a molecular weight of 472.59 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl)thieno[2,3-b]pyridin-4-yl]-4,6-difluoro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 147639586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).