N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide

C12H20BrN3OS — CID 106288343

IUPACN-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(Br)C(CC)CC
InChIInChI=1S/C12H20BrN3OS/c1-4-8(5-2)9(13)7-14-12(17)11-10(6-3)15-16-18-11/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyUBRNYXWJGCBTJP-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.03
Rot. Bonds7

About N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide

N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide (PubChem CID 106288343) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide
PubChem CID106288343
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC(Br)C(CC)CC
InChIInChI=1S/C12H20BrN3OS/c1-4-8(5-2)9(13)7-14-12(17)11-10(6-3)15-16-18-11/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyUBRNYXWJGCBTJP-UHFFFAOYSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.03
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

N-(2-bromo-4,4-dimethylpentyl)-4-ethylthiadiazole-5-carboxamide
CID 107156459
4-ethyl-N-[2-(methylamino)propyl]thiadiazole-5-carboxamide
CID 120831305
3-[(4-ethylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206183
N-(2-bromopropyl)-4-propylthiadiazole-5-carboxamide
CID 114308874
2-[[(4-ethylthiadiazole-5-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474145
4-ethyl-N-[2-(2-methylpropanoylamino)ethyl]thiadiazole-5-carboxamide
CID 24515338
4-ethyl-N-[2-(methylamino)ethyl]thiadiazole-5-carboxamide
CID 65210280
N-(2-bromo-3-ethylpentyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 114168808
4-ethyl-N-[3-(methylamino)propyl]thiadiazole-5-carboxamide
CID 65210223
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 51864652
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 94812061
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 43045040

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide (CID 106288343) is N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCC(Br)C(CC)CC.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide?
The InChIKey is UBRNYXWJGCBTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-4-8(5-2)9(13)7-14-12(17)11-10(6-3)15-16-18-11/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide?
N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide has a molecular weight of 334.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 106288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).