3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide

C16H22FN3O2S — CID 119939089

IUPAC3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide
SMILESO=C(CC1CSCCN1)NCCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C16H22FN3O2S/c17-13-4-1-3-12(9-13)16(22)20-6-2-5-19-15(21)10-14-11-23-8-7-18-14/h1,3-4,9,14,18H,2,5-8,10-11H2,(H,19,21)(H,20,22)
InChIKeySONRDRUZHUUWJZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.16
Rot. Bonds7

About 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide

3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide (PubChem CID 119939089) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide
PubChem CID119939089
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide
SMILESO=C(CC1CSCCN1)NCCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C16H22FN3O2S/c17-13-4-1-3-12(9-13)16(22)20-6-2-5-19-15(21)10-14-11-23-8-7-18-14/h1,3-4,9,14,18H,2,5-8,10-11H2,(H,19,21)(H,20,22)
InChIKeySONRDRUZHUUWJZ-UHFFFAOYSA-N
XLogP1.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide
CID 119939575
N-[1-(3-fluorophenyl)cyclopropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119939693
N-[2-(3-methylphenyl)ethyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937610
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-thiomorpholin-3-ylacetamide
CID 119935568
4-[2-[(2-thiomorpholin-3-ylacetyl)amino]ethyl]benzoic acid
CID 66422869
N-(3-benzylsulfonylpropyl)-2-thiomorpholin-3-ylacetamide
CID 119936943
N-[3-(2-phenylethoxy)propyl]-2-thiomorpholin-3-ylacetamide
CID 119937369
N-[3-(2-methylphenoxy)propyl]-2-thiomorpholin-3-ylacetamide
CID 119938657
(3-fluorophenyl)-thiomorpholin-3-ylmethanone
CID 116609632
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936273
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
N-(3,5-difluorophenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935785

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide (CID 119939089) is 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide is O=C(CC1CSCCN1)NCCCNC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide?
The InChIKey is SONRDRUZHUUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c17-13-4-1-3-12(9-13)16(22)20-6-2-5-19-15(21)10-14-11-23-8-7-18-14/h1,3-4,9,14,18H,2,5-8,10-11H2,(H,19,21)(H,20,22).
What are the key properties of 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide?
3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide has a molecular weight of 339.44 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[(2-thiomorpholin-3-ylacetyl)amino]propyl]benzamide is sourced from PubChem (CID 119939089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).