2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride

C18H28ClN3O2S — CID 119936533

IUPAC2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CC2CSCCN2)c1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-3-13(2)18(23)21-15-6-4-5-14(9-15)11-20-17(22)10-16-12-24-8-7-19-16;/h4-6,9,13,16,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyJEHHTLPUMURSPS-UHFFFAOYSA-N
MW385.96 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride

2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride (PubChem CID 119936533) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
PubChem CID119936533
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CC2CSCCN2)c1.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-3-13(2)18(23)21-15-6-4-5-14(9-15)11-20-17(22)10-16-12-24-8-7-19-16;/h4-6,9,13,16,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyJEHHTLPUMURSPS-UHFFFAOYSA-N
XLogP2.80
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide
CID 119936534
N-[(3-ethoxyphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936440
N-[[3-(methoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936585
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
N-[3-(propan-2-yloxymethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937948
N-[3-(propan-2-ylsulfonylmethyl)phenyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939122
N-[3-[(2-thiomorpholin-3-ylacetyl)amino]phenyl]propanamide
CID 66422073
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
N-[3-(butan-2-ylsulfamoyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119940299
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941144
2-thiomorpholin-3-yl-N-(thiophen-3-ylmethyl)acetamide
CID 66422898
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride?
The IUPAC name of 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride (CID 119936533) is 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride?
The canonical SMILES for 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride is CCC(C)C(=O)Nc1cccc(CNC(=O)CC2CSCCN2)c1.Cl.
What is the InChIKey of 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride?
The InChIKey is JEHHTLPUMURSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-3-13(2)18(23)21-15-6-4-5-14(9-15)11-20-17(22)10-16-12-24-8-7-19-16;/h4-6,9,13,16,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H.
What are the key properties of 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride?
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119936533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).