ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate

C14H21N3O2S2 — CID 19075484

IUPACethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C14H21N3O2S2/c1-3-19-12(18)7-5-9-20-14-13(15-21-16-14)11-6-4-8-17(2)10-11/h6H,3-5,7-10H2,1-2H3
InChIKeyQSFLDIAOSFPUBX-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.69
Rot. Bonds7

About ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate

ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate (PubChem CID 19075484) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate
PubChem CID19075484
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Nameethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C14H21N3O2S2/c1-3-19-12(18)7-5-9-20-14-13(15-21-16-14)11-6-4-8-17(2)10-11/h6H,3-5,7-10H2,1-2H3
InChIKeyQSFLDIAOSFPUBX-UHFFFAOYSA-N
XLogP2.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate (CID 19075484) is ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nsnc1C1=CCCN(C)C1.
What is the InChIKey of ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate?
The InChIKey is QSFLDIAOSFPUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-3-19-12(18)7-5-9-20-14-13(15-21-16-14)11-6-4-8-17(2)10-11/h6H,3-5,7-10H2,1-2H3.
What are the key properties of ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate?
ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate has a molecular weight of 327.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 19075484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).