(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C19H23N4OS+ — CID 8812223

IUPAC(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/C[C@H]2C[NH+](Cc3ccccc3)CCO2)n1
InChIInChI=1S/C19H22N4OS/c1-15-14-25-19(22-15)17(9-20)10-21-11-18-13-23(7-8-24-18)12-16-5-3-2-4-6-16/h2-6,10,14,17-18H,7-8,11-13H2,1H3/p+1/b21-10+/t17-,18+/m1/s1
InChIKeyFOSWQSWFSAIMSE-QIZFBSDSSA-O
MW355.49 g/mol
LogP1.61
Rot. Bonds6

About (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812223) has the molecular formula C19H23N4OS+ and a molecular weight of 355.49 g/mol. Its IUPAC name is (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8812223
Molecular FormulaC19H23N4OS+
Molecular Weight355.49 g/mol
Exact Mass355.16
IUPAC Name(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/C[C@H]2C[NH+](Cc3ccccc3)CCO2)n1
InChIInChI=1S/C19H22N4OS/c1-15-14-25-19(22-15)17(9-20)10-21-11-18-13-23(7-8-24-18)12-16-5-3-2-4-6-16/h2-6,10,14,17-18H,7-8,11-13H2,1H3/p+1/b21-10+/t17-,18+/m1/s1
InChIKeyFOSWQSWFSAIMSE-QIZFBSDSSA-O
XLogP1.61
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.61
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 (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812223) is (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@H](C#N)/C=N/C[C@H]2C[NH+](Cc3ccccc3)CCO2)n1.
What is the InChIKey of (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is FOSWQSWFSAIMSE-QIZFBSDSSA-O. The full InChI is InChI=1S/C19H22N4OS/c1-15-14-25-19(22-15)17(9-20)10-21-11-18-13-23(7-8-24-18)12-16-5-3-2-4-6-16/h2-6,10,14,17-18H,7-8,11-13H2,1H3/p+1/b21-10+/t17-,18+/m1/s1.
What are the key properties of (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 355.49 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-4-benzylmorpholin-4-ium-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).