N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide

C17H18FN3O4S — CID 169097487

IUPACN-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide
SMILESO=C1CCC(NC(=O)c2cccc(CN3CCSCC3=O)c2F)C(=O)N1
InChIInChI=1S/C17H18FN3O4S/c18-15-10(8-21-6-7-26-9-14(21)23)2-1-3-11(15)16(24)19-12-4-5-13(22)20-17(12)25/h1-3,12H,4-9H2,(H,19,24)(H,20,22,25)
InChIKeyUHRCRSUEYNVYCE-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.44
Rot. Bonds4

About N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide

N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide (PubChem CID 169097487) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide
PubChem CID169097487
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide
SMILESO=C1CCC(NC(=O)c2cccc(CN3CCSCC3=O)c2F)C(=O)N1
InChIInChI=1S/C17H18FN3O4S/c18-15-10(8-21-6-7-26-9-14(21)23)2-1-3-11(15)16(24)19-12-4-5-13(22)20-17(12)25/h1-3,12H,4-9H2,(H,19,24)(H,20,22,25)
InChIKeyUHRCRSUEYNVYCE-UHFFFAOYSA-N
XLogP0.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(piperidin-1-ylmethyl)benzamide
CID 169097488
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(morpholin-4-ylmethyl)benzamide
CID 169097482
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-hydroxybenzamide
CID 141087093
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749
N-[(3R)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 165380137
[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]azanium
CID 155583990
tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate
CID 171843869
N-(2,6-dioxopiperidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 153384900
1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide
CID 158971720

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide (CID 169097487) is N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide is O=C1CCC(NC(=O)c2cccc(CN3CCSCC3=O)c2F)C(=O)N1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide?
The InChIKey is UHRCRSUEYNVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c18-15-10(8-21-6-7-26-9-14(21)23)2-1-3-11(15)16(24)19-12-4-5-13(22)20-17(12)25/h1-3,12H,4-9H2,(H,19,24)(H,20,22,25).
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide?
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide has a molecular weight of 379.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-[(3-oxothiomorpholin-4-yl)methyl]benzamide is sourced from PubChem (CID 169097487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).