N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide

C16H21N3OS — CID 115666843

IUPACN-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide
SMILESCC1SCCN(CCC(=O)Nc2cccc(C#N)c2)C1C
InChIInChI=1S/C16H21N3OS/c1-12-13(2)21-9-8-19(12)7-6-16(20)18-15-5-3-4-14(10-15)11-17/h3-5,10,12-13H,6-9H2,1-2H3,(H,18,20)
InChIKeyIXBIYQWFGCXXDW-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.71
Rot. Bonds4

About N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide

N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide (PubChem CID 115666843) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide
PubChem CID115666843
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide
SMILESCC1SCCN(CCC(=O)Nc2cccc(C#N)c2)C1C
InChIInChI=1S/C16H21N3OS/c1-12-13(2)21-9-8-19(12)7-6-16(20)18-15-5-3-4-14(10-15)11-17/h3-5,10,12-13H,6-9H2,1-2H3,(H,18,20)
InChIKeyIXBIYQWFGCXXDW-UHFFFAOYSA-N
XLogP2.71
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-3-(2-ethylthiomorpholin-4-yl)propanamide
CID 115666984
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N-(3-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)propanamide
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N-(3-cyanophenyl)-4-(2-methylpiperidin-1-yl)butanamide
CID 43187511
N-(3-cyanophenyl)-3-(3-methyl-2-oxoimidazolidin-1-yl)propanamide
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CID 80702946
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CID 115873695

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide (CID 115666843) is N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide is CC1SCCN(CCC(=O)Nc2cccc(C#N)c2)C1C.
What is the InChIKey of N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide?
The InChIKey is IXBIYQWFGCXXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-13(2)21-9-8-19(12)7-6-16(20)18-15-5-3-4-14(10-15)11-17/h3-5,10,12-13H,6-9H2,1-2H3,(H,18,20).
What are the key properties of N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide?
N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide has a molecular weight of 303.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(2,3-dimethylthiomorpholin-4-yl)propanamide is sourced from PubChem (CID 115666843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).