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

C14H11F2N3O4S — CID 47044306

IUPACN'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide
SMILESCc1csc(CNC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C14H11F2N3O4S/c1-7-6-24-11(18-7)5-17-12(20)13(21)19-8-2-3-9-10(4-8)23-14(15,16)22-9/h2-4,6H,5H2,1H3,(H,17,20)(H,19,21)
InChIKeyWQFBBHMHNVNEGB-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.03
Rot. Bonds3

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

N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide (PubChem CID 47044306) has the molecular formula C14H11F2N3O4S and a molecular weight of 355.32 g/mol. Its IUPAC name is N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide
PubChem CID47044306
Molecular FormulaC14H11F2N3O4S
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC NameN'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide
SMILESCc1csc(CNC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C14H11F2N3O4S/c1-7-6-24-11(18-7)5-17-12(20)13(21)19-8-2-3-9-10(4-8)23-14(15,16)22-9/h2-4,6H,5H2,1H3,(H,17,20)(H,19,21)
InChIKeyWQFBBHMHNVNEGB-UHFFFAOYSA-N
XLogP2.03
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.03
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'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide?
The IUPAC name of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide (CID 47044306) is N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide?
The canonical SMILES for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide is Cc1csc(CNC(=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide?
The InChIKey is WQFBBHMHNVNEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O4S/c1-7-6-24-11(18-7)5-17-12(20)13(21)19-8-2-3-9-10(4-8)23-14(15,16)22-9/h2-4,6H,5H2,1H3,(H,17,20)(H,19,21).
What are the key properties of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide?
N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide has a molecular weight of 355.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide is sourced from PubChem (CID 47044306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).