7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine

C16H15N5S — CID 118714647

IUPAC7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESc1ccc(N2C[C@@H]3C[C@H]2CN3c2ccnc3nsnc23)cc1
InChIInChI=1S/C16H15N5S/c1-2-4-11(5-3-1)20-9-13-8-12(20)10-21(13)14-6-7-17-16-15(14)18-22-19-16/h1-7,12-13H,8-10H2/t12-,13-/m0/s1
InChIKeyIBADELDOVNBXQP-STQMWFEESA-N
MW309.40 g/mol
LogP2.55
Rot. Bonds2

About 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine

7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine (PubChem CID 118714647) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
PubChem CID118714647
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESc1ccc(N2C[C@@H]3C[C@H]2CN3c2ccnc3nsnc23)cc1
InChIInChI=1S/C16H15N5S/c1-2-4-11(5-3-1)20-9-13-8-12(20)10-21(13)14-6-7-17-16-15(14)18-22-19-16/h1-7,12-13H,8-10H2/t12-,13-/m0/s1
InChIKeyIBADELDOVNBXQP-STQMWFEESA-N
XLogP2.55
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The IUPAC name of 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine (CID 118714647) is 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine is c1ccc(N2C[C@@H]3C[C@H]2CN3c2ccnc3nsnc23)cc1.
What is the InChIKey of 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The InChIKey is IBADELDOVNBXQP-STQMWFEESA-N. The full InChI is InChI=1S/C16H15N5S/c1-2-4-11(5-3-1)20-9-13-8-12(20)10-21(13)14-6-7-17-16-15(14)18-22-19-16/h1-7,12-13H,8-10H2/t12-,13-/m0/s1.
What are the key properties of 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine has a molecular weight of 309.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine is sourced from PubChem (CID 118714647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).