[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C15H17F3N4OS — CID 46972572

IUPAC[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)13-19-20-14(24-13)22-5-3-21(4-6-22)12(23)11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2/t9-,10+,11-/m1/s1
InChIKeyNMYFSQNGTJNFAC-OUAUKWLOSA-N
MW358.39 g/mol
LogP2.42
Rot. Bonds2

About [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 46972572) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID46972572
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)13-19-20-14(24-13)22-5-3-21(4-6-22)12(23)11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2/t9-,10+,11-/m1/s1
InChIKeyNMYFSQNGTJNFAC-OUAUKWLOSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 46972572) is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is NMYFSQNGTJNFAC-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c16-15(17,18)13-19-20-14(24-13)22-5-3-21(4-6-22)12(23)11-8-9-1-2-10(11)7-9/h1-2,9-11H,3-8H2/t9-,10+,11-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 358.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46972572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).