4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide

C15H24ClN3OS — CID 114307150

IUPAC4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1CCCCC1CCl
InChIInChI=1S/C15H24ClN3OS/c1-15(2,3)13-12(21-19-18-13)14(20)17-9-11-7-5-4-6-10(11)8-16/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyFBEFYWAUUSJPDL-UHFFFAOYSA-N
MW329.90 g/mol
LogP3.61
Rot. Bonds4

About 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide (PubChem CID 114307150) has the molecular formula C15H24ClN3OS and a molecular weight of 329.90 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
PubChem CID114307150
Molecular FormulaC15H24ClN3OS
Molecular Weight329.90 g/mol
Exact Mass329.13
IUPAC Name4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1CCCCC1CCl
InChIInChI=1S/C15H24ClN3OS/c1-15(2,3)13-12(21-19-18-13)14(20)17-9-11-7-5-4-6-10(11)8-16/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyFBEFYWAUUSJPDL-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide (CID 114307150) is 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCC1CCCCC1CCl.
What is the InChIKey of 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The InChIKey is FBEFYWAUUSJPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3OS/c1-15(2,3)13-12(21-19-18-13)14(20)17-9-11-7-5-4-6-10(11)8-16/h10-11H,4-9H2,1-3H3,(H,17,20).
What are the key properties of 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide has a molecular weight of 329.90 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 114307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).