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

C17H17FN4OS3 — CID 7536635

IUPACN-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)CCCCC1
InChIInChI=1S/C17H17FN4OS3/c18-12-4-6-13(7-5-12)22-16(24)26-15(21-22)25-10-14(23)20-17(11-19)8-2-1-3-9-17/h4-7H,1-3,8-10H2,(H,20,23)
InChIKeySKEVHWNBQBREHA-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.24
Rot. Bonds5

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

N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7536635) has the molecular formula C17H17FN4OS3 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7536635
Molecular FormulaC17H17FN4OS3
Molecular Weight408.55 g/mol
Exact Mass408.05
IUPAC NameN-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)CCCCC1
InChIInChI=1S/C17H17FN4OS3/c18-12-4-6-13(7-5-12)22-16(24)26-15(21-22)25-10-14(23)20-17(11-19)8-2-1-3-9-17/h4-7H,1-3,8-10H2,(H,20,23)
InChIKeySKEVHWNBQBREHA-UHFFFAOYSA-N
XLogP4.24
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.24
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-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2667946
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9075607
2-[[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylacetamide
CID 9075619
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
1-(2,5-dimethylthiophen-3-yl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7629801
N-(1-cyanocyclopentyl)-2-(4-cyanophenyl)sulfanylacetamide
CID 51085302
N-(1-cyanocyclopentyl)-2-[[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883412
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691000
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7528747
N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7536635) is N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is N#CC1(NC(=O)CSc2nn(-c3ccc(F)cc3)c(=S)s2)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SKEVHWNBQBREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS3/c18-12-4-6-13(7-5-12)22-16(24)26-15(21-22)25-10-14(23)20-17(11-19)8-2-1-3-9-17/h4-7H,1-3,8-10H2,(H,20,23).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7536635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).