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

C21H19N3O4S — CID 7222866

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4S/c1-13-18(29-21(23-13)14-5-3-2-4-6-14)9-10-22-19(25)20(26)24-15-7-8-16-17(11-15)28-12-27-16/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H,24,26)
InChIKeyDJPIIULXTQYKBD-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.14
Rot. Bonds5

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

N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide (PubChem CID 7222866) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
PubChem CID7222866
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O4S/c1-13-18(29-21(23-13)14-5-3-2-4-6-14)9-10-22-19(25)20(26)24-15-7-8-16-17(11-15)28-12-27-16/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H,24,26)
InChIKeyDJPIIULXTQYKBD-UHFFFAOYSA-N
XLogP3.14
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.14
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-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide (CID 7222866) is N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide is Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide?
The InChIKey is DJPIIULXTQYKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-18(29-21(23-13)14-5-3-2-4-6-14)9-10-22-19(25)20(26)24-15-7-8-16-17(11-15)28-12-27-16/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide has a molecular weight of 409.47 g/mol, XLogP of 3.14, 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-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide is sourced from PubChem (CID 7222866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).