4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide

C13H22ClN3OS — CID 114153095

IUPAC4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22ClN3OS/c1-6-13(5,7-8-14)15-11(18)9-10(12(2,3)4)16-17-19-9/h6-8H2,1-5H3,(H,15,18)
InChIKeyBSWIUIAVGCIZMU-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.36
Rot. Bonds5

About 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide

4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide (PubChem CID 114153095) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
PubChem CID114153095
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
SMILESCCC(C)(CCCl)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22ClN3OS/c1-6-13(5,7-8-14)15-11(18)9-10(12(2,3)4)16-17-19-9/h6-8H2,1-5H3,(H,15,18)
InChIKeyBSWIUIAVGCIZMU-UHFFFAOYSA-N
XLogP3.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
CID 107866649
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
CID 107868164
4-tert-butyl-N-(2-cyanobutan-2-yl)thiadiazole-5-carboxamide
CID 65205209
4-tert-butyl-N-(3-cyanopentan-3-yl)thiadiazole-5-carboxamide
CID 65205211
4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 65205797
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738
4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
CID 107847132
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117745
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875
4-tert-butyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)thiadiazole-5-carboxamide
CID 106512254
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide (CID 114153095) is 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide is CCC(C)(CCCl)NC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide?
The InChIKey is BSWIUIAVGCIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-6-13(5,7-8-14)15-11(18)9-10(12(2,3)4)16-17-19-9/h6-8H2,1-5H3,(H,15,18).
What are the key properties of 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide?
4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide has a molecular weight of 303.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide is sourced from PubChem (CID 114153095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).