1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one

C14H14N6OS — CID 168658502

IUPAC1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1
InChIInChI=1S/C14H14N6OS/c15-11-3-1-10(2-4-11)12-8-22-14(18-12)20-7-9(5-13(20)21)6-17-19-16/h1-4,8-9H,5-7,15H2
InChIKeyUOWOCSXCPPCDDV-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one

1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168658502) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168658502
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1
InChIInChI=1S/C14H14N6OS/c15-11-3-1-10(2-4-11)12-8-22-14(18-12)20-7-9(5-13(20)21)6-17-19-16/h1-4,8-9H,5-7,15H2
InChIKeyUOWOCSXCPPCDDV-UHFFFAOYSA-N
XLogP3.06
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
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': 'aniline', '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

4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258
4-(azidomethyl)-1-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168656775
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657810
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
4-(azidomethyl)-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168656711
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one (CID 168658502) is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1.
What is the InChIKey of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is UOWOCSXCPPCDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c15-11-3-1-10(2-4-11)12-8-22-14(18-12)20-7-9(5-13(20)21)6-17-19-16/h1-4,8-9H,5-7,15H2.
What are the key properties of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one?
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 314.37 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 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168658502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).