4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one

C10H13ClN4O2S — CID 80617698

IUPAC4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2nnc(Cl)s2)C(C)(C)C1=O
InChIInChI=1S/C10H13ClN4O2S/c1-10(2)8(17)14(3)4-5-15(10)7(16)6-12-13-9(11)18-6/h4-5H2,1-3H3
InChIKeyZYUTXJGADPJJSP-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.88
Rot. Bonds1

About 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one

4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 80617698) has the molecular formula C10H13ClN4O2S and a molecular weight of 288.76 g/mol. Its IUPAC name is 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID80617698
Molecular FormulaC10H13ClN4O2S
Molecular Weight288.76 g/mol
Exact Mass288.04
IUPAC Name4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2nnc(Cl)s2)C(C)(C)C1=O
InChIInChI=1S/C10H13ClN4O2S/c1-10(2)8(17)14(3)4-5-15(10)7(16)6-12-13-9(11)18-6/h4-5H2,1-3H3
InChIKeyZYUTXJGADPJJSP-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.88
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-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one (CID 80617698) is 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(C(=O)c2nnc(Cl)s2)C(C)(C)C1=O.
What is the InChIKey of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is ZYUTXJGADPJJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2S/c1-10(2)8(17)14(3)4-5-15(10)7(16)6-12-13-9(11)18-6/h4-5H2,1-3H3.
What are the key properties of 4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one?
4-(5-chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 288.76 g/mol, XLogP of 0.88, 1 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-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 80617698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).