[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H18N8O2S — CID 118355277

IUPAC[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cnc4sccn34)n2)c1
InChIInChI=1S/C21H18N8O2S/c1-13-4-5-15(29-23-6-7-24-29)14(11-13)20(30)27-8-2-3-16(27)18-25-19(31-26-18)17-12-22-21-28(17)9-10-32-21/h4-7,9-12,16H,2-3,8H2,1H3/t16-/m0/s1
InChIKeyVWGIWSSQJSMCRW-INIZCTEOSA-N
MW446.50 g/mol
LogP3.31
Rot. Bonds4

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

[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118355277) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118355277
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cnc4sccn34)n2)c1
InChIInChI=1S/C21H18N8O2S/c1-13-4-5-15(29-23-6-7-24-29)14(11-13)20(30)27-8-2-3-16(27)18-25-19(31-26-18)17-12-22-21-28(17)9-10-32-21/h4-7,9-12,16H,2-3,8H2,1H3/t16-/m0/s1
InChIKeyVWGIWSSQJSMCRW-INIZCTEOSA-N
XLogP3.31
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118355277) is [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3cnc4sccn34)n2)c1.
What is the InChIKey of [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VWGIWSSQJSMCRW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-13-4-5-15(29-23-6-7-24-29)14(11-13)20(30)27-8-2-3-16(27)18-25-19(31-26-18)17-12-22-21-28(17)9-10-32-21/h4-7,9-12,16H,2-3,8H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 446.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-imidazo[2,1-b][1,3]thiazol-5-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118355277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).