5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide

C9H13ClN4O2S — CID 80618006

IUPAC5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H13ClN4O2S/c1-5(2)6(15)11-3-4-12-7(16)8-13-14-9(10)17-8/h5H,3-4H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyLEUZUZKEIFBIMM-UHFFFAOYSA-N
MW276.75 g/mol
LogP0.69
Rot. Bonds5

About 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618006) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618006
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)C(=O)NCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H13ClN4O2S/c1-5(2)6(15)11-3-4-12-7(16)8-13-14-9(10)17-8/h5H,3-4H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyLEUZUZKEIFBIMM-UHFFFAOYSA-N
XLogP0.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618006) is 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)C(=O)NCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LEUZUZKEIFBIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-5(2)6(15)11-3-4-12-7(16)8-13-14-9(10)17-8/h5H,3-4H2,1-2H3,(H,11,15)(H,12,16).
What are the key properties of 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 276.75 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-methylpropanoylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).