2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

C17H21BrN4OS2 — CID 46641427

IUPAC2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C17H21BrN4OS2/c1-2-14-8-3-4-9-22(14)15(23)11-24-17-21-20-16(25-17)19-13-7-5-6-12(18)10-13/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyFCIDFDLAZLMSDG-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.93
Rot. Bonds6

About 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 46641427) has the molecular formula C17H21BrN4OS2 and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID46641427
Molecular FormulaC17H21BrN4OS2
Molecular Weight441.42 g/mol
Exact Mass440.03
IUPAC Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C17H21BrN4OS2/c1-2-14-8-3-4-9-22(14)15(23)11-24-17-21-20-16(25-17)19-13-7-5-6-12(18)10-13/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20)
InChIKeyFCIDFDLAZLMSDG-UHFFFAOYSA-N
XLogP4.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

1-[(2R)-2-ethylpiperidin-1-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9221290
1-(2-ethylpiperidin-1-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 18073924
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 4555242
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 27189569
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8633000
(2R)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848818
(2S)-1-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8848817
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 2406744
1-(2-methylpiperidin-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17390978
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
N-[3-[[5-[2-oxo-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 51934837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 46641427) is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1nnc(Nc2cccc(Br)c2)s1.
What is the InChIKey of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is FCIDFDLAZLMSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS2/c1-2-14-8-3-4-9-22(14)15(23)11-24-17-21-20-16(25-17)19-13-7-5-6-12(18)10-13/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 441.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46641427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).