1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H23N3OS2 — CID 7754059

IUPAC1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc(Nc3ccccc3C)s2)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-4-8-16-10-12-17(13-11-16)19(25)14-26-21-24-23-20(27-21)22-18-9-6-5-7-15(18)2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,22,23)
InChIKeyIHSSRGBQPRTKNM-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.91
Rot. Bonds9

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

1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7754059) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7754059
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc(Nc3ccccc3C)s2)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-4-8-16-10-12-17(13-11-16)19(25)14-26-21-24-23-20(27-21)22-18-9-6-5-7-15(18)2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,22,23)
InChIKeyIHSSRGBQPRTKNM-UHFFFAOYSA-N
XLogP5.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809791
4-butyl-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805453
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
N-(4-acetylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2457092
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4846774
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
1-(1H-indol-3-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4006315
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869708
3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42667058

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7754059) is 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCCCc1ccc(C(=O)CSc2nnc(Nc3ccccc3C)s2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IHSSRGBQPRTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-4-8-16-10-12-17(13-11-16)19(25)14-26-21-24-23-20(27-21)22-18-9-6-5-7-15(18)2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,22,23).
What are the key properties of 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 397.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7754059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).