4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide

C14H22ClN3OS — CID 102871890

IUPAC4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCCl)C1CCC1
InChIInChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-17-16-12)13(19)18(9-5-8-15)10-6-4-7-10/h10H,4-9H2,1-3H3
InChIKeyIYLRNWOJTKZDRG-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.46
Rot. Bonds5

About 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide

4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide (PubChem CID 102871890) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide
PubChem CID102871890
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)N(CCCCl)C1CCC1
InChIInChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-17-16-12)13(19)18(9-5-8-15)10-6-4-7-10/h10H,4-9H2,1-3H3
InChIKeyIYLRNWOJTKZDRG-UHFFFAOYSA-N
XLogP3.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide (CID 102871890) is 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)N(CCCCl)C1CCC1.
What is the InChIKey of 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide?
The InChIKey is IYLRNWOJTKZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-17-16-12)13(19)18(9-5-8-15)10-6-4-7-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide?
4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide has a molecular weight of 315.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-chloropropyl)-N-cyclobutylthiadiazole-5-carboxamide is sourced from PubChem (CID 102871890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).