1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H22N4O2S — CID 155531595

IUPAC1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2
InChIInChI=1S/C21H22N4O2S/c1-3-18-25(17(26)12-28-18)19-15(11-22)16-5-4-10-24(16)20(19)21(27)23-14-8-6-13(2)7-9-14/h6-9,18H,3-5,10,12H2,1-2H3,(H,23,27)
InChIKeyCMIPTRNHBKCQEM-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.68
Rot. Bonds4

About 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155531595) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155531595
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2
InChIInChI=1S/C21H22N4O2S/c1-3-18-25(17(26)12-28-18)19-15(11-22)16-5-4-10-24(16)20(19)21(27)23-14-8-6-13(2)7-9-14/h6-9,18H,3-5,10,12H2,1-2H3,(H,23,27)
InChIKeyCMIPTRNHBKCQEM-UHFFFAOYSA-N
XLogP3.68
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155531595) is 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2.
What is the InChIKey of 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is CMIPTRNHBKCQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-18-25(17(26)12-28-18)19-15(11-22)16-5-4-10-24(16)20(19)21(27)23-14-8-6-13(2)7-9-14/h6-9,18H,3-5,10,12H2,1-2H3,(H,23,27).
What are the key properties of 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).