(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C20H25N4OS+ — CID 8812485

IUPAC(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc([C@H](C/N=C/[C@H](C#N)c2nc(C)cs2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H24N4OS/c1-15-14-26-20(23-15)17(11-21)12-22-13-19(24-9-3-4-10-24)16-5-7-18(25-2)8-6-16/h5-8,12,14,17,19H,3-4,9-10,13H2,1-2H3/p+1/b22-12+/t17-,19-/m0/s1
InChIKeyVUXIPYLIQLCVQD-JPDVTSGLSA-O
MW369.51 g/mol
LogP2.56
Rot. Bonds7

About (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812485) has the molecular formula C20H25N4OS+ and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8812485
Molecular FormulaC20H25N4OS+
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Name(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc([C@H](C/N=C/[C@H](C#N)c2nc(C)cs2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H24N4OS/c1-15-14-26-20(23-15)17(11-21)12-22-13-19(24-9-3-4-10-24)16-5-7-18(25-2)8-6-16/h5-8,12,14,17,19H,3-4,9-10,13H2,1-2H3/p+1/b22-12+/t17-,19-/m0/s1
InChIKeyVUXIPYLIQLCVQD-JPDVTSGLSA-O
XLogP2.56
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812485) is (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is COc1ccc([C@H](C/N=C/[C@H](C#N)c2nc(C)cs2)[NH+]2CCCC2)cc1.
What is the InChIKey of (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is VUXIPYLIQLCVQD-JPDVTSGLSA-O. The full InChI is InChI=1S/C20H24N4OS/c1-15-14-26-20(23-15)17(11-21)12-22-13-19(24-9-3-4-10-24)16-5-7-18(25-2)8-6-16/h5-8,12,14,17,19H,3-4,9-10,13H2,1-2H3/p+1/b22-12+/t17-,19-/m0/s1.
What are the key properties of (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 369.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).