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

C19H21FN4O4S2 — CID 43008061

IUPACethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H21FN4O4S2/c1-2-28-15(25)11-29-19-23-22-18(30-19)21-16(26)12-7-9-24(10-8-12)17(27)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,21,22,26)
InChIKeyOXWONBZDWFQYPW-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.82
Rot. Bonds7

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

ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 43008061) has the molecular formula C19H21FN4O4S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID43008061
Molecular FormulaC19H21FN4O4S2
Molecular Weight452.53 g/mol
Exact Mass452.10
IUPAC Nameethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C19H21FN4O4S2/c1-2-28-15(25)11-29-19-23-22-18(30-19)21-16(26)12-7-9-24(10-8-12)17(27)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,21,22,26)
InChIKeyOXWONBZDWFQYPW-UHFFFAOYSA-N
XLogP2.82
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17019090
1-benzoyl-N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 17018993
1-(4-fluorobenzoyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224045
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100690342
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 134704833
ethyl 2-[[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36582208
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7971342
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 43008061) is ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)s1.
What is the InChIKey of ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OXWONBZDWFQYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S2/c1-2-28-15(25)11-29-19-23-22-18(30-19)21-16(26)12-7-9-24(10-8-12)17(27)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,21,22,26).
What are the key properties of ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 452.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 43008061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).