4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide

C17H18BrN3OS — CID 100750432

IUPAC4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1snnc1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c18-14-8-6-13(7-9-14)15-16(23-21-20-15)17(22)19-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,22)
InChIKeyXRBCQCWEUJGMNW-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.59
Rot. Bonds5

About 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide

4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide (PubChem CID 100750432) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide
PubChem CID100750432
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1snnc1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c18-14-8-6-13(7-9-14)15-16(23-21-20-15)17(22)19-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,22)
InChIKeyXRBCQCWEUJGMNW-UHFFFAOYSA-N
XLogP4.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-N-(2-phenylethyl)thiadiazole-5-carboxamide
CID 100750499
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 103751992
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]furan-2-carboxamide
CID 29413921
N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxypyridine-2-carboxamide
CID 113229799
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848279
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-(4-acetamidophenyl)-4-(4-bromophenyl)thiadiazole-5-carboxamide
CID 100750993
N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62046502
4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059
5-bromo-N-[2-(cyclopenten-1-yl)ethyl]thiophene-2-carboxamide
CID 103842230
N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755256
4-(4-bromophenyl)-N-[(2S)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100751260

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide (CID 100750432) is 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide is O=C(NCCC1=CCCCC1)c1snnc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide?
The InChIKey is XRBCQCWEUJGMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c18-14-8-6-13(7-9-14)15-16(23-21-20-15)17(22)19-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,19,22).
What are the key properties of 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide?
4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 100750432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).