2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

C18H20BrN5OS2 — CID 24524227

IUPAC2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Nc2cccc(Br)c2)s1)C1(C#N)CCCCC1
InChIInChI=1S/C18H20BrN5OS2/c1-24(18(12-20)8-3-2-4-9-18)15(25)11-26-17-23-22-16(27-17)21-14-7-5-6-13(19)10-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,21,22)
InChIKeyMPYPHSCENKNCLY-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.82
Rot. Bonds6

About 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 24524227) has the molecular formula C18H20BrN5OS2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID24524227
Molecular FormulaC18H20BrN5OS2
Molecular Weight466.43 g/mol
Exact Mass465.03
IUPAC Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Nc2cccc(Br)c2)s1)C1(C#N)CCCCC1
InChIInChI=1S/C18H20BrN5OS2/c1-24(18(12-20)8-3-2-4-9-18)15(25)11-26-17-23-22-16(27-17)21-14-7-5-6-13(19)10-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,21,22)
InChIKeyMPYPHSCENKNCLY-UHFFFAOYSA-N
XLogP4.82
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide with MolForge

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Related Compounds

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 27189567
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 8972220
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 34794483
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 27189569
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 46641427
N-(3-bromophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23856029
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 24520693
ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
N-(1-cyanocyclopentyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4822968
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
2-(3-aminopyrazin-2-yl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 106678918

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 24524227) is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is CN(C(=O)CSc1nnc(Nc2cccc(Br)c2)s1)C1(C#N)CCCCC1.
What is the InChIKey of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is MPYPHSCENKNCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5OS2/c1-24(18(12-20)8-3-2-4-9-18)15(25)11-26-17-23-22-16(27-17)21-14-7-5-6-13(19)10-14/h5-7,10H,2-4,8-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 466.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 24524227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).