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

C16H26N4O3S2 — CID 7485725

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C16H26N4O3S2/c1-3-11(2)17-13(21)9-23-14(22)10-24-16-20-19-15(25-16)18-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyFDSRQFXETOLBSY-NSHDSACASA-N
MW386.54 g/mol
LogP2.83
Rot. Bonds9

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

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7485725) has the molecular formula C16H26N4O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7485725
Molecular FormulaC16H26N4O3S2
Molecular Weight386.54 g/mol
Exact Mass386.14
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C16H26N4O3S2/c1-3-11(2)17-13(21)9-23-14(22)10-24-16-20-19-15(25-16)18-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyFDSRQFXETOLBSY-NSHDSACASA-N
XLogP2.83
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2502167
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485834
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194117
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485778
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7485726
(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-cyclopropylacetamide
CID 17402396
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2432010
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 40608994
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8674646
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971313

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7485725) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CC[C@H](C)NC(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FDSRQFXETOLBSY-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N4O3S2/c1-3-11(2)17-13(21)9-23-14(22)10-24-16-20-19-15(25-16)18-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3,(H,17,21)(H,18,19)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 386.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7485725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).