[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H23N5O3S2 — CID 7485726

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C16H23N5O3S2/c1-21(9-5-8-17)13(22)10-24-14(23)11-25-16-20-19-15(26-16)18-12-6-3-2-4-7-12/h12H,2-7,9-11H2,1H3,(H,18,19)
InChIKeyXSPCVJDZPHAVLX-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.29
Rot. Bonds9

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7485726) has the molecular formula C16H23N5O3S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7485726
Molecular FormulaC16H23N5O3S2
Molecular Weight397.53 g/mol
Exact Mass397.12
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C16H23N5O3S2/c1-21(9-5-8-17)13(22)10-24-14(23)11-25-16-20-19-15(26-16)18-12-6-3-2-4-7-12/h12H,2-7,9-11H2,1H3,(H,18,19)
InChIKeyXSPCVJDZPHAVLX-UHFFFAOYSA-N
XLogP2.29
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(2-cyanoethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 40632455
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485834
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485725
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971342
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2502167
(4-tert-butylphenyl)methyl 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485715
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2432010
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485778
N-(2-cyanoethyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 25468183
N-(2-cyanoethyl)-N-methyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47086590
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
N-cyclohexyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 47096016

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7485726) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CN(CCC#N)C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XSPCVJDZPHAVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S2/c1-21(9-5-8-17)13(22)10-24-14(23)11-25-16-20-19-15(26-16)18-12-6-3-2-4-7-12/h12H,2-7,9-11H2,1H3,(H,18,19).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 397.53 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7485726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).