(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C15H23N4OS+ — CID 8812268

IUPAC(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/CC(C)(C)[NH+]2CCOCC2)n1
InChIInChI=1S/C15H22N4OS/c1-12-10-21-14(18-12)13(8-16)9-17-11-15(2,3)19-4-6-20-7-5-19/h9-10,13H,4-7,11H2,1-3H3/p+1/b17-9+/t13-/m1/s1
InChIKeyVAIHXKBRHSPWIX-LFMVTYOGSA-O
MW307.44 g/mol
LogP0.82
Rot. Bonds5

About (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8812268) has the molecular formula C15H23N4OS+ and a molecular weight of 307.44 g/mol. Its IUPAC name is (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8812268
Molecular FormulaC15H23N4OS+
Molecular Weight307.44 g/mol
Exact Mass307.16
IUPAC Name(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCc1csc([C@H](C#N)/C=N/CC(C)(C)[NH+]2CCOCC2)n1
InChIInChI=1S/C15H22N4OS/c1-12-10-21-14(18-12)13(8-16)9-17-11-15(2,3)19-4-6-20-7-5-19/h9-10,13H,4-7,11H2,1-3H3/p+1/b17-9+/t13-/m1/s1
InChIKeyVAIHXKBRHSPWIX-LFMVTYOGSA-O
XLogP0.82
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.82
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-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8812268) is (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is Cc1csc([C@H](C#N)/C=N/CC(C)(C)[NH+]2CCOCC2)n1.
What is the InChIKey of (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is VAIHXKBRHSPWIX-LFMVTYOGSA-O. The full InChI is InChI=1S/C15H22N4OS/c1-12-10-21-14(18-12)13(8-16)9-17-11-15(2,3)19-4-6-20-7-5-19/h9-10,13H,4-7,11H2,1-3H3/p+1/b17-9+/t13-/m1/s1.
What are the key properties of (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 307.44 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8812268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).