[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate

C16H15F3N4O3S — CID 21440073

IUPAC[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate
SMILESCC#CCCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)CN1C#CCC
InChIInChI=1S/C16H15F3N4O3S/c1-3-5-7-8-11(24)26-13-12(25)23(10-22(13)9-6-4-2)15-21-20-14(27-15)16(17,18)19/h13H,4,7-8,10H2,1-2H3
InChIKeyKHAJFWZNLALEOD-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.21
Rot. Bonds4

About [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate

[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate (PubChem CID 21440073) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate.

Molecular Properties

Compound Name[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate
PubChem CID21440073
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate
SMILESCC#CCCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)CN1C#CCC
InChIInChI=1S/C16H15F3N4O3S/c1-3-5-7-8-11(24)26-13-12(25)23(10-22(13)9-6-4-2)15-21-20-14(27-15)16(17,18)19/h13H,4,7-8,10H2,1-2H3
InChIKeyKHAJFWZNLALEOD-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate?
The IUPAC name of [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate (CID 21440073) is [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate.
What is the SMILES notation for [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate?
The canonical SMILES for [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate is CC#CCCC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)CN1C#CCC.
What is the InChIKey of [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate?
The InChIKey is KHAJFWZNLALEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-3-5-7-8-11(24)26-13-12(25)23(10-22(13)9-6-4-2)15-21-20-14(27-15)16(17,18)19/h13H,4,7-8,10H2,1-2H3.
What are the key properties of [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate?
[3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate has a molecular weight of 400.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-but-1-ynyl-5-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] hex-4-ynoate is sourced from PubChem (CID 21440073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).