2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole

C17H17N3OS — CID 86681387

IUPAC2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole
SMILESC1=C2CC3CC(CN1C3)[C@@H]2Oc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H17N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,9,11,14-15H,6-8,10H2/t11?,14?,15-/m1/s1
InChIKeyTXTSMWVSWFBVPK-WDIPEOLASA-N
MW311.41 g/mol
LogP3.19
Rot. Bonds3

About 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole

2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole (PubChem CID 86681387) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole
PubChem CID86681387
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole
SMILESC1=C2CC3CC(CN1C3)[C@@H]2Oc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H17N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,9,11,14-15H,6-8,10H2/t11?,14?,15-/m1/s1
InChIKeyTXTSMWVSWFBVPK-WDIPEOLASA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole (CID 86681387) is 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole is C1=C2CC3CC(CN1C3)[C@@H]2Oc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is TXTSMWVSWFBVPK-WDIPEOLASA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,9,11,14-15H,6-8,10H2/t11?,14?,15-/m1/s1.
What are the key properties of 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole?
2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 311.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 86681387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).