5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide

C11H18ClN3OS — CID 80618005

IUPAC5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C11H18ClN3OS/c1-3-5-6-8(4-2)7-13-9(16)10-14-15-11(12)17-10/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyFEPSVBRYBGKLNG-UHFFFAOYSA-N
MW275.81 g/mol
LogP3.14
Rot. Bonds7

About 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618005) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618005
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C11H18ClN3OS/c1-3-5-6-8(4-2)7-13-9(16)10-14-15-11(12)17-10/h8H,3-7H2,1-2H3,(H,13,16)
InChIKeyFEPSVBRYBGKLNG-UHFFFAOYSA-N
XLogP3.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide (CID 80618005) is 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide is CCCCC(CC)CNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FEPSVBRYBGKLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-3-5-6-8(4-2)7-13-9(16)10-14-15-11(12)17-10/h8H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 275.81 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-ethylhexyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).