ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

C16H20N4O4S2 — CID 7587113

IUPACethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O4S2/c1-4-12(13(21)24-5-2)25-16-20-19-15(26-16)18-14(22)17-10-6-8-11(23-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyQJNFJQICJMSCTE-GFCCVEGCSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds8

About ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (PubChem CID 7587113) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
PubChem CID7587113
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Nameethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C16H20N4O4S2/c1-4-12(13(21)24-5-2)25-16-20-19-15(26-16)18-14(22)17-10-6-8-11(23-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1
InChIKeyQJNFJQICJMSCTE-GFCCVEGCSA-N
XLogP3.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 8670194
ethyl (2R)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7385241
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721
1-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 56529300
ethyl (2S)-2-[[5-[(3,4-dimethylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7587650
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
CID 3033724
ethyl (2R)-2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7096099
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate (CID 7587113) is ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(NC(=O)Nc2ccc(OC)cc2)s1.
What is the InChIKey of ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is QJNFJQICJMSCTE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-4-12(13(21)24-5-2)25-16-20-19-15(26-16)18-14(22)17-10-6-8-11(23-3)9-7-10/h6-9,12H,4-5H2,1-3H3,(H2,17,18,19,22)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 396.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 7587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).