2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H25ClN4O2S2 — CID 71784960

IUPAC2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN2CCC(COCc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H25ClN4O2S2/c1-2-27-19-23-22-18(28-19)21-17(25)11-24-9-7-15(8-10-24)13-26-12-14-3-5-16(20)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,21,22,25)
InChIKeyUWMLPMCWFFLKTJ-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.17
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 71784960) has the molecular formula C19H25ClN4O2S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID71784960
Molecular FormulaC19H25ClN4O2S2
Molecular Weight441.02 g/mol
Exact Mass440.11
IUPAC Name2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CN2CCC(COCc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C19H25ClN4O2S2/c1-2-27-19-23-22-18(28-19)21-17(25)11-24-9-7-15(8-10-24)13-26-12-14-3-5-16(20)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,21,22,25)
InChIKeyUWMLPMCWFFLKTJ-UHFFFAOYSA-N
XLogP4.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 100529228
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125
1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 91831492
(3R)-1-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 124750108
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 22195848
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 91833509
2-[4-(methoxymethyl)piperidin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121091650
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 7920080
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
2-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 121118141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 71784960) is 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CN2CCC(COCc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is UWMLPMCWFFLKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S2/c1-2-27-19-23-22-18(28-19)21-17(25)11-24-9-7-15(8-10-24)13-26-12-14-3-5-16(20)6-4-14/h3-6,15H,2,7-13H2,1H3,(H,21,22,25).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 441.02 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 71784960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).