5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one

C22H33N5O2S — CID 45251000

IUPAC5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCC(C)N(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)CC1CCC(=O)N1
InChIInChI=1S/C22H33N5O2S/c1-16(2)26(14-17-8-9-19(28)23-17)15-18-20(24-22-27(18)12-13-30-22)21(29)25-10-6-4-3-5-7-11-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,23,28)
InChIKeyJAGVTRREYWOPKL-UHFFFAOYSA-N
MW431.61 g/mol
LogP3.29
Rot. Bonds6

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

5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (PubChem CID 45251000) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
PubChem CID45251000
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one
SMILESCC(C)N(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)CC1CCC(=O)N1
InChIInChI=1S/C22H33N5O2S/c1-16(2)26(14-17-8-9-19(28)23-17)15-18-20(24-22-27(18)12-13-30-22)21(29)25-10-6-4-3-5-7-11-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,23,28)
InChIKeyJAGVTRREYWOPKL-UHFFFAOYSA-N
XLogP3.29
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]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 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one (CID 45251000) is 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is CC(C)N(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)CC1CCC(=O)N1.
What is the InChIKey of 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
The InChIKey is JAGVTRREYWOPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-16(2)26(14-17-8-9-19(28)23-17)15-18-20(24-22-27(18)12-13-30-22)21(29)25-10-6-4-3-5-7-11-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,23,28).
What are the key properties of 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one?
5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one has a molecular weight of 431.61 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl-propan-2-ylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45251000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).