azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

C21H28N6O2S — CID 45182905

IUPACazocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESCc1nonc1C1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12
InChIInChI=1S/C21H28N6O2S/c1-15-18(24-29-23-15)16-8-7-11-26(16)14-17-19(22-21-27(17)12-13-30-21)20(28)25-9-5-3-2-4-6-10-25/h12-13,16H,2-11,14H2,1H3
InChIKeyMJQBWWUTZONGPR-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.83
Rot. Bonds4

About azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (PubChem CID 45182905) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
PubChem CID45182905
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Nameazocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone
SMILESCc1nonc1C1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12
InChIInChI=1S/C21H28N6O2S/c1-15-18(24-29-23-15)16-8-7-11-26(16)14-17-19(22-21-27(17)12-13-30-21)20(28)25-9-5-3-2-4-6-10-25/h12-13,16H,2-11,14H2,1H3
InChIKeyMJQBWWUTZONGPR-UHFFFAOYSA-N
XLogP3.83
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The IUPAC name of azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone (CID 45182905) is azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is Cc1nonc1C1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2sccn12.
What is the InChIKey of azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
The InChIKey is MJQBWWUTZONGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-15-18(24-29-23-15)16-8-7-11-26(16)14-17-19(22-21-27(17)12-13-30-21)20(28)25-9-5-3-2-4-6-10-25/h12-13,16H,2-11,14H2,1H3.
What are the key properties of azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone?
azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone has a molecular weight of 428.56 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-[[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone is sourced from PubChem (CID 45182905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).