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

C21H17FN4O2S — CID 7216495

IUPACN'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17FN4O2S/c1-13-18(29-21(25-13)14-6-8-16(22)9-7-14)10-11-24-19(27)20(28)26-17-5-3-2-4-15(17)12-23/h2-9H,10-11H2,1H3,(H,24,27)(H,26,28)
InChIKeyTUTAYDFLQCYQMF-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.43
Rot. Bonds5

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

N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (PubChem CID 7216495) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
PubChem CID7216495
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17FN4O2S/c1-13-18(29-21(25-13)14-6-8-16(22)9-7-14)10-11-24-19(27)20(28)26-17-5-3-2-4-15(17)12-23/h2-9H,10-11H2,1H3,(H,24,27)(H,26,28)
InChIKeyTUTAYDFLQCYQMF-UHFFFAOYSA-N
XLogP3.43
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (CID 7216495) is N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The InChIKey is TUTAYDFLQCYQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-13-18(29-21(25-13)14-6-8-16(22)9-7-14)10-11-24-19(27)20(28)26-17-5-3-2-4-15(17)12-23/h2-9H,10-11H2,1H3,(H,24,27)(H,26,28).
What are the key properties of N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide has a molecular weight of 408.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is sourced from PubChem (CID 7216495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).