1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one

C21H31N5O2S — CID 42290018

IUPAC1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNCc1c(C(=O)N2CCCCCCC2)nc2sccn12
InChIInChI=1S/C21H31N5O2S/c27-18-8-6-12-24(18)13-7-9-22-16-17-19(23-21-26(17)14-15-29-21)20(28)25-10-4-2-1-3-5-11-25/h14-15,22H,1-13,16H2
InChIKeyLIWCVSQCFLHMGA-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 42290018) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one
PubChem CID42290018
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNCc1c(C(=O)N2CCCCCCC2)nc2sccn12
InChIInChI=1S/C21H31N5O2S/c27-18-8-6-12-24(18)13-7-9-22-16-17-19(23-21-26(17)14-15-29-21)20(28)25-10-4-2-1-3-5-11-25/h14-15,22H,1-13,16H2
InChIKeyLIWCVSQCFLHMGA-UHFFFAOYSA-N
XLogP2.90
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one (CID 42290018) is 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNCc1c(C(=O)N2CCCCCCC2)nc2sccn12.
What is the InChIKey of 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is LIWCVSQCFLHMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c27-18-8-6-12-24(18)13-7-9-22-16-17-19(23-21-26(17)14-15-29-21)20(28)25-10-4-2-1-3-5-11-25/h14-15,22H,1-13,16H2.
What are the key properties of 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 417.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 42290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).