3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide

C18H24FN3O4S — CID 55545871

IUPAC3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CSCC(=O)N2CCOCC2)cc1F
InChIInChI=1S/C18H24FN3O4S/c1-13-2-3-14(10-15(13)19)18(25)21-5-4-20-16(23)11-27-12-17(24)22-6-8-26-9-7-22/h2-3,10H,4-9,11-12H2,1H3,(H,20,23)(H,21,25)
InChIKeyIVXAEQDXHKBXPD-UHFFFAOYSA-N
MW397.47 g/mol
LogP0.57
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide (PubChem CID 55545871) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide
PubChem CID55545871
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CSCC(=O)N2CCOCC2)cc1F
InChIInChI=1S/C18H24FN3O4S/c1-13-2-3-14(10-15(13)19)18(25)21-5-4-20-16(23)11-27-12-17(24)22-6-8-26-9-7-22/h2-3,10H,4-9,11-12H2,1H3,(H,20,23)(H,21,25)
InChIKeyIVXAEQDXHKBXPD-UHFFFAOYSA-N
XLogP0.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide (CID 55545871) is 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNC(=O)CSCC(=O)N2CCOCC2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide?
The InChIKey is IVXAEQDXHKBXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-13-2-3-14(10-15(13)19)18(25)21-5-4-20-16(23)11-27-12-17(24)22-6-8-26-9-7-22/h2-3,10H,4-9,11-12H2,1H3,(H,20,23)(H,21,25).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide has a molecular weight of 397.47 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]ethyl]benzamide is sourced from PubChem (CID 55545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).