4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one

C13H12N6O2S — CID 168657805

IUPAC4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3n[nH]c(=S)o3)cc2)C1
InChIInChI=1S/C13H12N6O2S/c14-18-15-6-8-5-11(20)19(7-8)10-3-1-9(2-4-10)12-16-17-13(22)21-12/h1-4,8H,5-7H2,(H,17,22)
InChIKeyLKHOOENDQQBNRK-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.06
Rot. Bonds4

About 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one (PubChem CID 168657805) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
PubChem CID168657805
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3n[nH]c(=S)o3)cc2)C1
InChIInChI=1S/C13H12N6O2S/c14-18-15-6-8-5-11(20)19(7-8)10-3-1-9(2-4-10)12-16-17-13(22)21-12/h1-4,8H,5-7H2,(H,17,22)
InChIKeyLKHOOENDQQBNRK-UHFFFAOYSA-N
XLogP3.06
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657810
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658342
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
1-(4-amino-5-methyl-1H-pyrazol-3-yl)-4-(azidomethyl)pyrrolidin-2-one
CID 168656987

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one (CID 168657805) is 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(-c3n[nH]c(=S)o3)cc2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one?
The InChIKey is LKHOOENDQQBNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c14-18-15-6-8-5-11(20)19(7-8)10-3-1-9(2-4-10)12-16-17-13(22)21-12/h1-4,8H,5-7H2,(H,17,22).
What are the key properties of 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one has a molecular weight of 316.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168657805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).