3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

C17H17N3OS — CID 11120503

IUPAC3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/t14-,15+/m0/s1
InChIKeyYTPZYIBUXWNHIP-LSDHHAIUSA-N
MW311.41 g/mol
LogP2.39
Rot. Bonds3

About 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (PubChem CID 11120503) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
PubChem CID11120503
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILESC(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CC[C@H]1C2
InChIInChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/t14-,15+/m0/s1
InChIKeyYTPZYIBUXWNHIP-LSDHHAIUSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole (CID 11120503) is 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is C(#Cc1ccccc1)COc1nsnc1[C@@H]1CN2CC[C@H]1C2.
What is the InChIKey of 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
The InChIKey is YTPZYIBUXWNHIP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/t14-,15+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole?
3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole has a molecular weight of 311.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 11120503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).