3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C14H17N3O3S — CID 56801359

IUPAC3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOCCN1CC(C(=O)C(C#N)c2nc(C)cs2)CC1=O
InChIInChI=1S/C14H17N3O3S/c1-9-8-21-14(16-9)11(6-15)13(19)10-5-12(18)17(7-10)3-4-20-2/h8,10-11H,3-5,7H2,1-2H3
InChIKeyFWCNDPJQMFDVML-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.12
Rot. Bonds6

About 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 56801359) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID56801359
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOCCN1CC(C(=O)C(C#N)c2nc(C)cs2)CC1=O
InChIInChI=1S/C14H17N3O3S/c1-9-8-21-14(16-9)11(6-15)13(19)10-5-12(18)17(7-10)3-4-20-2/h8,10-11H,3-5,7H2,1-2H3
InChIKeyFWCNDPJQMFDVML-UHFFFAOYSA-N
XLogP1.12
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 56801359) is 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is COCCN1CC(C(=O)C(C#N)c2nc(C)cs2)CC1=O.
What is the InChIKey of 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is FWCNDPJQMFDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-8-21-14(16-9)11(6-15)13(19)10-5-12(18)17(7-10)3-4-20-2/h8,10-11H,3-5,7H2,1-2H3.
What are the key properties of 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 307.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 56801359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).