5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide

C10H16ClN3O2S — CID 80618332

IUPAC5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)COCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)6-16-5-3-4-12-8(15)9-13-14-10(11)17-9/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyRLDGAGZXVWSIBV-UHFFFAOYSA-N
MW277.78 g/mol
LogP1.98
Rot. Bonds7

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

5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618332) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618332
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)COCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C10H16ClN3O2S/c1-7(2)6-16-5-3-4-12-8(15)9-13-14-10(11)17-9/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyRLDGAGZXVWSIBV-UHFFFAOYSA-N
XLogP1.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618332) is 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)COCCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RLDGAGZXVWSIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S/c1-7(2)6-16-5-3-4-12-8(15)9-13-14-10(11)17-9/h7H,3-6H2,1-2H3,(H,12,15).
What are the key properties of 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 277.78 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-methylpropoxy)propyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).