4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide

C14H24ClN3OS — CID 106117745

IUPAC4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H24ClN3OS/c1-5-6-10(7-8-15)9-16-13(19)11-12(14(2,3)4)17-18-20-11/h10H,5-9H2,1-4H3,(H,16,19)
InChIKeyPCIIOOQJZOVMEN-UHFFFAOYSA-N
MW317.89 g/mol
LogP3.61
Rot. Bonds7

About 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide (PubChem CID 106117745) has the molecular formula C14H24ClN3OS and a molecular weight of 317.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
PubChem CID106117745
Molecular FormulaC14H24ClN3OS
Molecular Weight317.89 g/mol
Exact Mass317.13
IUPAC Name4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H24ClN3OS/c1-5-6-10(7-8-15)9-16-13(19)11-12(14(2,3)4)17-18-20-11/h10H,5-9H2,1-4H3,(H,16,19)
InChIKeyPCIIOOQJZOVMEN-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
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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Related Compounds

4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875
3-[(4-tert-butylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206184
N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 113492979
N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117656
4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
CID 106129514
4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
CID 114153095
N-(1-aminohexan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 80698104
N-(4-aminobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65204953
4-tert-butyl-N-(6-hydroxyhexyl)thiadiazole-5-carboxamide
CID 106512269
N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 114145698
4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
CID 107866649

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide (CID 106117745) is 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide is CCCC(CCCl)CNC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide?
The InChIKey is PCIIOOQJZOVMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3OS/c1-5-6-10(7-8-15)9-16-13(19)11-12(14(2,3)4)17-18-20-11/h10H,5-9H2,1-4H3,(H,16,19).
What are the key properties of 4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide has a molecular weight of 317.89 g/mol, XLogP of 3.61, 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-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 106117745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).