5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide

C17H23FN2O2S2 — CID 9150694

IUPAC5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C17H23FN2O2S2/c1-20(12-16(21)19-14-6-4-5-13(18)11-14)17(22)8-3-2-7-15-9-10-23-24-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyRDPSWOGANRVJDA-OAHLLOKOSA-N
MW370.52 g/mol
LogP3.94
Rot. Bonds8

About 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide

5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide (PubChem CID 9150694) has the molecular formula C17H23FN2O2S2 and a molecular weight of 370.52 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
PubChem CID9150694
Molecular FormulaC17H23FN2O2S2
Molecular Weight370.52 g/mol
Exact Mass370.12
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C17H23FN2O2S2/c1-20(12-16(21)19-14-6-4-5-13(18)11-14)17(22)8-3-2-7-15-9-10-23-24-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyRDPSWOGANRVJDA-OAHLLOKOSA-N
XLogP3.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-4-oxopentanamide
CID 9439621
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150979
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
4-(2-ethoxyphenoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 7719430
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 8621084
3-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 119683514
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 24983190
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-phenylsulfanylpropanamide
CID 9439766
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
5-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide (CID 9150694) is 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide?
The InChIKey is RDPSWOGANRVJDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23FN2O2S2/c1-20(12-16(21)19-14-6-4-5-13(18)11-14)17(22)8-3-2-7-15-9-10-23-24-15/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide?
5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide has a molecular weight of 370.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide is sourced from PubChem (CID 9150694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).