4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide

C13H22ClN3OS — CID 107847132

IUPAC4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCCCCCCCl
InChIInChI=1S/C13H22ClN3OS/c1-13(2,3)11-10(19-17-16-11)12(18)15-9-7-5-4-6-8-14/h4-9H2,1-3H3,(H,15,18)
InChIKeyQZQFLJZMSQXYOT-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.36
Rot. Bonds7

About 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide

4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide (PubChem CID 107847132) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
PubChem CID107847132
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCCCCCCCl
InChIInChI=1S/C13H22ClN3OS/c1-13(2,3)11-10(19-17-16-11)12(18)15-9-7-5-4-6-8-14/h4-9H2,1-3H3,(H,15,18)
InChIKeyQZQFLJZMSQXYOT-UHFFFAOYSA-N
XLogP3.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide (CID 107847132) is 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCCCCCCCl.
What is the InChIKey of 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide?
The InChIKey is QZQFLJZMSQXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-13(2,3)11-10(19-17-16-11)12(18)15-9-7-5-4-6-8-14/h4-9H2,1-3H3,(H,15,18).
What are the key properties of 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide?
4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide has a molecular weight of 303.86 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107847132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).