(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid

C14H19F3N4O2S — CID 97186656

IUPAC(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid
SMILESCCC/C=C/[C@@H](C(=O)O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N4O2S/c1-2-3-4-5-10(11(22)23)20-6-8-21(9-7-20)13-19-18-12(24-13)14(15,16)17/h4-5,10H,2-3,6-9H2,1H3,(H,22,23)/b5-4+/t10-/m0/s1
InChIKeyOUFIWUTXPXWYMT-YEZKRMTDSA-N
MW364.39 g/mol
LogP2.49
Rot. Bonds6

About (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid

(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid (PubChem CID 97186656) has the molecular formula C14H19F3N4O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid
PubChem CID97186656
Molecular FormulaC14H19F3N4O2S
Molecular Weight364.39 g/mol
Exact Mass364.12
IUPAC Name(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid
SMILESCCC/C=C/[C@@H](C(=O)O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C14H19F3N4O2S/c1-2-3-4-5-10(11(22)23)20-6-8-21(9-7-20)13-19-18-12(24-13)14(15,16)17/h4-5,10H,2-3,6-9H2,1H3,(H,22,23)/b5-4+/t10-/m0/s1
InChIKeyOUFIWUTXPXWYMT-YEZKRMTDSA-N
XLogP2.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid?
The IUPAC name of (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid (CID 97186656) is (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid.
What is the SMILES notation for (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid?
The canonical SMILES for (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid is CCC/C=C/[C@@H](C(=O)O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid?
The InChIKey is OUFIWUTXPXWYMT-YEZKRMTDSA-N. The full InChI is InChI=1S/C14H19F3N4O2S/c1-2-3-4-5-10(11(22)23)20-6-8-21(9-7-20)13-19-18-12(24-13)14(15,16)17/h4-5,10H,2-3,6-9H2,1H3,(H,22,23)/b5-4+/t10-/m0/s1.
What are the key properties of (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid?
(E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid has a molecular weight of 364.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]hept-3-enoic acid is sourced from PubChem (CID 97186656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).