4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one

C10H15ClN4OS — CID 80609545

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2nnc(Cl)s2)C(C)(C)C1=O
InChIInChI=1S/C10H15ClN4OS/c1-10(2)8(16)14(3)4-5-15(10)6-7-12-13-9(11)17-7/h4-6H2,1-3H3
InChIKeyPSGOQIRYOSTSJS-UHFFFAOYSA-N
MW274.78 g/mol
LogP1.24
Rot. Bonds2

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 80609545) has the molecular formula C10H15ClN4OS and a molecular weight of 274.78 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one
PubChem CID80609545
Molecular FormulaC10H15ClN4OS
Molecular Weight274.78 g/mol
Exact Mass274.07
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2nnc(Cl)s2)C(C)(C)C1=O
InChIInChI=1S/C10H15ClN4OS/c1-10(2)8(16)14(3)4-5-15(10)6-7-12-13-9(11)17-7/h4-6H2,1-3H3
InChIKeyPSGOQIRYOSTSJS-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one (CID 80609545) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one is CN1CCN(Cc2nnc(Cl)s2)C(C)(C)C1=O.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
The InChIKey is PSGOQIRYOSTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4OS/c1-10(2)8(16)14(3)4-5-15(10)6-7-12-13-9(11)17-7/h4-6H2,1-3H3.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 274.78 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 80609545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).