2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole

C11H18ClN3S — CID 80609343

IUPAC2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC1(C)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C11H18ClN3S/c1-3-11(2)4-6-15(7-5-11)8-9-13-14-10(12)16-9/h3-8H2,1-2H3
InChIKeyFUPQMWSHIZZGHK-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.20
Rot. Bonds3

About 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole

2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 80609343) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID80609343
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole
SMILESCCC1(C)CCN(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C11H18ClN3S/c1-3-11(2)4-6-15(7-5-11)8-9-13-14-10(12)16-9/h3-8H2,1-2H3
InChIKeyFUPQMWSHIZZGHK-UHFFFAOYSA-N
XLogP3.20
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole (CID 80609343) is 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is CCC1(C)CCN(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is FUPQMWSHIZZGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-3-11(2)4-6-15(7-5-11)8-9-13-14-10(12)16-9/h3-8H2,1-2H3.
What are the key properties of 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 259.81 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80609343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).