4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide

C12H20ClN3OS — CID 106129514

IUPAC4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
SMILESCC(Cl)CCCNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20ClN3OS/c1-8(13)6-5-7-14-11(17)9-10(12(2,3)4)15-16-18-9/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyGJTBBTZWWROFRQ-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.97
Rot. Bonds5

About 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide

4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide (PubChem CID 106129514) has the molecular formula C12H20ClN3OS and a molecular weight of 289.83 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
PubChem CID106129514
Molecular FormulaC12H20ClN3OS
Molecular Weight289.83 g/mol
Exact Mass289.10
IUPAC Name4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
SMILESCC(Cl)CCCNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20ClN3OS/c1-8(13)6-5-7-14-11(17)9-10(12(2,3)4)15-16-18-9/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyGJTBBTZWWROFRQ-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.97
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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Related Compounds

4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
CID 107847132
N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 106845798
N-(4-aminobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65204953
4-tert-butyl-N-(6-hydroxyhexyl)thiadiazole-5-carboxamide
CID 106512269
N-(4-amino-4-sulfanylidenebutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65205324
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
3-[(4-tert-butylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206184
4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
CID 113465915
N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 113492979
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide (CID 106129514) is 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide is CC(Cl)CCCNC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide?
The InChIKey is GJTBBTZWWROFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS/c1-8(13)6-5-7-14-11(17)9-10(12(2,3)4)15-16-18-9/h8H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide?
4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide has a molecular weight of 289.83 g/mol, XLogP of 2.97, 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-(4-chloropentyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 106129514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).