N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide

C16H20N2OS — CID 146083677

IUPACN-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CSCCN1Cc1ccccc1
InChIInChI=1S/C16H20N2OS/c1-2-6-16(19)17-11-15-13-20-10-9-18(15)12-14-7-4-3-5-8-14/h3-5,7-8,15H,9-13H2,1H3,(H,17,19)
InChIKeyUFOYIUGXWAYMDM-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.74
Rot. Bonds4

About N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide

N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide (PubChem CID 146083677) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
PubChem CID146083677
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CSCCN1Cc1ccccc1
InChIInChI=1S/C16H20N2OS/c1-2-6-16(19)17-11-15-13-20-10-9-18(15)12-14-7-4-3-5-8-14/h3-5,7-8,15H,9-13H2,1H3,(H,17,19)
InChIKeyUFOYIUGXWAYMDM-UHFFFAOYSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-benzylthiomorpholin-3-yl)methyl]-3-(3-fluorocyclobutyl)urea
CID 146105641
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 100633586
5-acetamido-N-[[(3S)-4-benzylthiomorpholin-3-yl]methyl]-2-fluorobenzamide
CID 100632762
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120513493
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
3-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide
CID 119888709
(4-benzylmorpholin-3-yl)methylcarbamic acid
CID 21104643
(2S)-2-amino-N-[(1-benzylpyrrolidin-2-yl)methyl]butanamide;dihydrochloride
CID 119888694
N'-[(4-benzylthiomorpholin-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120513742

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide (CID 146083677) is N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide is CC#CC(=O)NCC1CSCCN1Cc1ccccc1.
What is the InChIKey of N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide?
The InChIKey is UFOYIUGXWAYMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-2-6-16(19)17-11-15-13-20-10-9-18(15)12-14-7-4-3-5-8-14/h3-5,7-8,15H,9-13H2,1H3,(H,17,19).
What are the key properties of N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide?
N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide has a molecular weight of 288.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide is sourced from PubChem (CID 146083677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).