1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone

C16H18ClN3O2S — CID 43949594

IUPAC1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone
SMILESCC1CCCCN1c1nsnc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-11-4-2-3-9-20(11)15-16(19-23-18-15)22-10-14(21)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3
InChIKeyKFSMQQGUJPHBKE-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone

1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone (PubChem CID 43949594) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone
PubChem CID43949594
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone
SMILESCC1CCCCN1c1nsnc1OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-11-4-2-3-9-20(11)15-16(19-23-18-15)22-10-14(21)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3
InChIKeyKFSMQQGUJPHBKE-UHFFFAOYSA-N
XLogP3.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone (CID 43949594) is 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone is CC1CCCCN1c1nsnc1OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone?
The InChIKey is KFSMQQGUJPHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-11-4-2-3-9-20(11)15-16(19-23-18-15)22-10-14(21)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone?
1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone has a molecular weight of 351.86 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(2-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]ethanone is sourced from PubChem (CID 43949594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).