N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

C13H18N3O2S+ — CID 2241120

IUPACN-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@@H]1C[NH+](CC(=O)Nc2sccc2C#N)C[C@H](C)O1
InChIInChI=1S/C13H17N3O2S/c1-9-6-16(7-10(2)18-9)8-12(17)15-13-11(5-14)3-4-19-13/h3-4,9-10H,6-8H2,1-2H3,(H,15,17)/p+1/t9-,10+
InChIKeyJWJHVRLALUGUFI-AOOOYVTPSA-O
MW280.37 g/mol
LogP0.25
Rot. Bonds3

About N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (PubChem CID 2241120) has the molecular formula C13H18N3O2S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
PubChem CID2241120
Molecular FormulaC13H18N3O2S+
Molecular Weight280.37 g/mol
Exact Mass280.11
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@@H]1C[NH+](CC(=O)Nc2sccc2C#N)C[C@H](C)O1
InChIInChI=1S/C13H17N3O2S/c1-9-6-16(7-10(2)18-9)8-12(17)15-13-11(5-14)3-4-19-13/h3-4,9-10H,6-8H2,1-2H3,(H,15,17)/p+1/t9-,10+
InChIKeyJWJHVRLALUGUFI-AOOOYVTPSA-O
XLogP0.25
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (CID 2241120) is N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is C[C@@H]1C[NH+](CC(=O)Nc2sccc2C#N)C[C@H](C)O1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The InChIKey is JWJHVRLALUGUFI-AOOOYVTPSA-O. The full InChI is InChI=1S/C13H17N3O2S/c1-9-6-16(7-10(2)18-9)8-12(17)15-13-11(5-14)3-4-19-13/h3-4,9-10H,6-8H2,1-2H3,(H,15,17)/p+1/t9-,10+.
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide has a molecular weight of 280.37 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is sourced from PubChem (CID 2241120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).