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

C14H16N4OS — CID 168661338

IUPAC4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1
InChIInChI=1S/C14H16N4OS/c15-6-9-5-13(19)18(7-9)14-17-12(8-20-14)10-1-3-11(16)4-2-10/h1-4,8-9H,5-7,15-16H2
InChIKeyCCKKLXKFKFNUAU-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.70
Rot. Bonds3

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

4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 168661338) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID168661338
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1
InChIInChI=1S/C14H16N4OS/c15-6-9-5-13(19)18(7-9)14-17-12(8-20-14)10-1-3-11(16)4-2-10/h1-4,8-9H,5-7,15-16H2
InChIKeyCCKKLXKFKFNUAU-UHFFFAOYSA-N
XLogP1.70
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
CID 168689904
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 168661364
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
[5-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683272
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
1-[4-(furan-2-yl)-1,3-thiazol-2-yl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664210

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 168661338) is 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is NCC1CC(=O)N(c2nc(-c3ccc(N)cc3)cs2)C1.
What is the InChIKey of 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is CCKKLXKFKFNUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-6-9-5-13(19)18(7-9)14-17-12(8-20-14)10-1-3-11(16)4-2-10/h1-4,8-9H,5-7,15-16H2.
What are the key properties of 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one?
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 288.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168661338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).