methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C12H19N3O3S3 — CID 24576236

IUPACmethyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCCNC(=O)CSc1nnc(SC(CC)C(=O)OC)s1
InChIInChI=1S/C12H19N3O3S3/c1-4-6-13-9(16)7-19-11-14-15-12(21-11)20-8(5-2)10(17)18-3/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyVEWMLAQBQGDBMQ-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.20
Rot. Bonds9

About methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 24576236) has the molecular formula C12H19N3O3S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID24576236
Molecular FormulaC12H19N3O3S3
Molecular Weight349.50 g/mol
Exact Mass349.06
IUPAC Namemethyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCCNC(=O)CSc1nnc(SC(CC)C(=O)OC)s1
InChIInChI=1S/C12H19N3O3S3/c1-4-6-13-9(16)7-19-11-14-15-12(21-11)20-8(5-2)10(17)18-3/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyVEWMLAQBQGDBMQ-UHFFFAOYSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
2-[[5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24574236
(2R)-N-methyl-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9376573
(2R)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9376594
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-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243
2-[[5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376596
2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529310
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
2-[(5-cyclopentylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 60617672
ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 55322902
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 methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 24576236) is methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCCNC(=O)CSc1nnc(SC(CC)C(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is VEWMLAQBQGDBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S3/c1-4-6-13-9(16)7-19-11-14-15-12(21-11)20-8(5-2)10(17)18-3/h8H,4-7H2,1-3H3,(H,13,16).
What are the key properties of methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 349.50 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 24576236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).