N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

C14H11F6N3O2S — CID 10157738

IUPACN-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1nnc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C14H11F6N3O2S/c1-2-23(9(24)8-6-4-3-5-7-8)11-22-21-10(26-11)12(25,13(15,16)17)14(18,19)20/h3-7,25H,2H2,1H3
InChIKeyGTSTZEJLMBTCFV-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.52
Rot. Bonds4

About N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 10157738) has the molecular formula C14H11F6N3O2S and a molecular weight of 399.32 g/mol. Its IUPAC name is N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID10157738
Molecular FormulaC14H11F6N3O2S
Molecular Weight399.32 g/mol
Exact Mass399.05
IUPAC NameN-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(C(=O)c1ccccc1)c1nnc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C14H11F6N3O2S/c1-2-23(9(24)8-6-4-3-5-7-8)11-22-21-10(26-11)12(25,13(15,16)17)14(18,19)20/h3-7,25H,2H2,1H3
InChIKeyGTSTZEJLMBTCFV-UHFFFAOYSA-N
XLogP3.52
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 10157738) is N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is CCN(C(=O)c1ccccc1)c1nnc(C(O)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GTSTZEJLMBTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6N3O2S/c1-2-23(9(24)8-6-4-3-5-7-8)11-22-21-10(26-11)12(25,13(15,16)17)14(18,19)20/h3-7,25H,2H2,1H3.
What are the key properties of N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 399.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 10157738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).