N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H17FN4OS3 — CID 2667946

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C16H17FN4OS3/c1-10(2)16(3,9-18)19-13(22)8-24-14-20-21(15(23)25-14)12-6-4-11(17)5-7-12/h4-7,10H,8H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyOSOJTJSTYQITLD-MRXNPFEDSA-N
MW396.54 g/mol
LogP3.95
Rot. Bonds6

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2667946) has the molecular formula C16H17FN4OS3 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2667946
Molecular FormulaC16H17FN4OS3
Molecular Weight396.54 g/mol
Exact Mass396.05
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1
InChIInChI=1S/C16H17FN4OS3/c1-10(2)16(3,9-18)19-13(22)8-24-14-20-21(15(23)25-14)12-6-4-11(17)5-7-12/h4-7,10H,8H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyOSOJTJSTYQITLD-MRXNPFEDSA-N
XLogP3.95
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4006654
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7608000
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9075607
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7994402
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
N-tert-butyl-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2525801
N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7536635
2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9075619
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
[(1R)-1-[5-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 2128578
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7914200
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2667946) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OSOJTJSTYQITLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FN4OS3/c1-10(2)16(3,9-18)19-13(22)8-24-14-20-21(15(23)25-14)12-6-4-11(17)5-7-12/h4-7,10H,8H2,1-3H3,(H,19,22)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 396.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2667946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).