N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C10H12F3N5OS2 — CID 47086590

IUPACN-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H12F3N5OS2/c1-18(4-2-3-14)7(19)5-20-9-17-16-8(21-9)15-6-10(11,12)13/h2,4-6H2,1H3,(H,15,16)
InChIKeyBOTCRAKKEZILAT-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.98
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 47086590) has the molecular formula C10H12F3N5OS2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID47086590
Molecular FormulaC10H12F3N5OS2
Molecular Weight339.37 g/mol
Exact Mass339.04
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H12F3N5OS2/c1-18(4-2-3-14)7(19)5-20-9-17-16-8(21-9)15-6-10(11,12)13/h2,4-6H2,1H3,(H,15,16)
InChIKeyBOTCRAKKEZILAT-UHFFFAOYSA-N
XLogP1.98
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 40632455
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485726
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 16500070
N-(6-methylheptan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 48915117
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 9379522
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915184
N-(2-cyanoethyl)-N-methyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34246658
N-butyl-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9483703
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255
N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924485
N-(2-cyanopropan-2-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 8541976
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40682684

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 47086590) is N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BOTCRAKKEZILAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5OS2/c1-18(4-2-3-14)7(19)5-20-9-17-16-8(21-9)15-6-10(11,12)13/h2,4-6H2,1H3,(H,15,16).
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 339.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 47086590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).