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

C21H18F2N4OS2 — CID 151033899

IUPAC4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESFc1cc2scnc2c(F)c1Nc1ccnc2sc([C@@H]3CCN[C@]34CCOC4)cc12
InChIInChI=1S/C21H18F2N4OS2/c22-13-8-16-19(25-10-29-16)17(23)18(13)27-14-2-4-24-20-11(14)7-15(30-20)12-1-5-26-21(12)3-6-28-9-21/h2,4,7-8,10,12,26H,1,3,5-6,9H2,(H,24,27)/t12-,21-/m0/s1
InChIKeyMAQNCNAVOJQOTJ-QKVFXAPYSA-N
MW444.53 g/mol
LogP5.16
Rot. Bonds3

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

4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 151033899) has the molecular formula C21H18F2N4OS2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID151033899
Molecular FormulaC21H18F2N4OS2
Molecular Weight444.53 g/mol
Exact Mass444.09
IUPAC Name4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine
SMILESFc1cc2scnc2c(F)c1Nc1ccnc2sc([C@@H]3CCN[C@]34CCOC4)cc12
InChIInChI=1S/C21H18F2N4OS2/c22-13-8-16-19(25-10-29-16)17(23)18(13)27-14-2-4-24-20-11(14)7-15(30-20)12-1-5-26-21(12)3-6-28-9-21/h2,4,7-8,10,12,26H,1,3,5-6,9H2,(H,24,27)/t12-,21-/m0/s1
InChIKeyMAQNCNAVOJQOTJ-QKVFXAPYSA-N
XLogP5.16
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine (CID 151033899) is 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is Fc1cc2scnc2c(F)c1Nc1ccnc2sc([C@@H]3CCN[C@]34CCOC4)cc12.
What is the InChIKey of 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is MAQNCNAVOJQOTJ-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H18F2N4OS2/c22-13-8-16-19(25-10-29-16)17(23)18(13)27-14-2-4-24-20-11(14)7-15(30-20)12-1-5-26-21(12)3-6-28-9-21/h2,4,7-8,10,12,26H,1,3,5-6,9H2,(H,24,27)/t12-,21-/m0/s1.
What are the key properties of 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine?
4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 444.53 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[2-[(4R,5R)-7-oxa-1-azaspiro[4.4]nonan-4-yl]thieno[2,3-b]pyridin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 151033899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).