N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

C20H16FN3O4S — CID 7216694

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESO=C(NCCc1csc(-c2cccc(F)c2)n1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O4S/c21-13-3-1-2-12(8-13)20-24-15(10-29-20)6-7-22-18(25)19(26)23-14-4-5-16-17(9-14)28-11-27-16/h1-5,8-10H,6-7,11H2,(H,22,25)(H,23,26)
InChIKeyDCGNITWBJACCJZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.98
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (PubChem CID 7216694) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
PubChem CID7216694
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
SMILESO=C(NCCc1csc(-c2cccc(F)c2)n1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O4S/c21-13-3-1-2-12(8-13)20-24-15(10-29-20)6-7-22-18(25)19(26)23-14-4-5-16-17(9-14)28-11-27-16/h1-5,8-10H,6-7,11H2,(H,22,25)(H,23,26)
InChIKeyDCGNITWBJACCJZ-UHFFFAOYSA-N
XLogP2.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide (CID 7216694) is N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is O=C(NCCc1csc(-c2cccc(F)c2)n1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
The InChIKey is DCGNITWBJACCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-13-3-1-2-12(8-13)20-24-15(10-29-20)6-7-22-18(25)19(26)23-14-4-5-16-17(9-14)28-11-27-16/h1-5,8-10H,6-7,11H2,(H,22,25)(H,23,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide has a molecular weight of 413.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide is sourced from PubChem (CID 7216694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).