ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H22N4O4S2 — CID 120616919

IUPACethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2(COC)CCNCC2)s1
InChIInChI=1S/C14H22N4O4S2/c1-3-22-10(19)8-23-13-18-17-12(24-13)16-11(20)14(9-21-2)4-6-15-7-5-14/h15H,3-9H2,1-2H3,(H,16,17,20)
InChIKeyDICDSNRNNNHGGE-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.15
Rot. Bonds8

About ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 120616919) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID120616919
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC Nameethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2(COC)CCNCC2)s1
InChIInChI=1S/C14H22N4O4S2/c1-3-22-10(19)8-23-13-18-17-12(24-13)16-11(20)14(9-21-2)4-6-15-7-5-14/h15H,3-9H2,1-2H3,(H,16,17,20)
InChIKeyDICDSNRNNNHGGE-UHFFFAOYSA-N
XLogP1.15
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 120616919) is ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C2(COC)CCNCC2)s1.
What is the InChIKey of ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DICDSNRNNNHGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-3-22-10(19)8-23-13-18-17-12(24-13)16-11(20)14(9-21-2)4-6-15-7-5-14/h15H,3-9H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 374.49 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 120616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).