ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

C18H28N4O4S3 — CID 55322902

IUPACethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)CSc1nnc(SC(C)C(=O)N2CCC(C(=O)OCC)CC2)s1
InChIInChI=1S/C18H28N4O4S3/c1-4-8-19-14(23)11-27-17-20-21-18(29-17)28-12(3)15(24)22-9-6-13(7-10-22)16(25)26-5-2/h12-13H,4-11H2,1-3H3,(H,19,23)
InChIKeyNSZTWZJFQMIEOB-UHFFFAOYSA-N
MW460.65 g/mol
LogP2.44
Rot. Bonds10

About ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (PubChem CID 55322902) has the molecular formula C18H28N4O4S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
PubChem CID55322902
Molecular FormulaC18H28N4O4S3
Molecular Weight460.65 g/mol
Exact Mass460.13
IUPAC Nameethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)CSc1nnc(SC(C)C(=O)N2CCC(C(=O)OCC)CC2)s1
InChIInChI=1S/C18H28N4O4S3/c1-4-8-19-14(23)11-27-17-20-21-18(29-17)28-12(3)15(24)22-9-6-13(7-10-22)16(25)26-5-2/h12-13H,4-11H2,1-3H3,(H,19,23)
InChIKeyNSZTWZJFQMIEOB-UHFFFAOYSA-N
XLogP2.44
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 43032123
2-[[5-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376492
(2R)-N-methyl-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9376573
ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 46639726
(2R)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9376594
methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 24576236
2-[[5-[2-[di(butan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18279675
2-[[5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376596
2-[(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 60617672
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
2-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376392
N-propyl-2-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9376529

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (CID 55322902) is ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is CCCNC(=O)CSc1nnc(SC(C)C(=O)N2CCC(C(=O)OCC)CC2)s1.
What is the InChIKey of ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is NSZTWZJFQMIEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S3/c1-4-8-19-14(23)11-27-17-20-21-18(29-17)28-12(3)15(24)22-9-6-13(7-10-22)16(25)26-5-2/h12-13H,4-11H2,1-3H3,(H,19,23).
What are the key properties of ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 460.65 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55322902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).