4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C12H18N6OS — CID 168656017

IUPAC4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCC(CC)c1nnc(N2CC(CN=[N+]=[N-])CC2=O)s1
InChIInChI=1S/C12H18N6OS/c1-3-9(4-2)11-15-16-12(20-11)18-7-8(5-10(18)19)6-14-17-13/h8-9H,3-7H2,1-2H3
InChIKeyZKZWPGMZCITKQP-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.10
Rot. Bonds6

About 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 168656017) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID168656017
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCC(CC)c1nnc(N2CC(CN=[N+]=[N-])CC2=O)s1
InChIInChI=1S/C12H18N6OS/c1-3-9(4-2)11-15-16-12(20-11)18-7-8(5-10(18)19)6-14-17-13/h8-9H,3-7H2,1-2H3
InChIKeyZKZWPGMZCITKQP-UHFFFAOYSA-N
XLogP3.10
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-oxo-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-sulfonamide
CID 168716987
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662204
4-(azidomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168656574
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
1-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662078
4-(azidomethyl)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-one
CID 168656926
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
4-(azidomethyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168657098
1-(4-amino-5-methyl-1H-pyrazol-3-yl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656987
S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666322
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 168656175

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 168656017) is 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is CCC(CC)c1nnc(N2CC(CN=[N+]=[N-])CC2=O)s1.
What is the InChIKey of 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is ZKZWPGMZCITKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-3-9(4-2)11-15-16-12(20-11)18-7-8(5-10(18)19)6-14-17-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 294.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168656017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).