N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

C20H19FN4O2S — CID 1452284

IUPACN-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C
InChIInChI=1S/C20H19FN4O2S/c1-13-3-8-17(9-14(13)2)25(20(27)18-12-28-24-23-18)11-19(26)22-10-15-4-6-16(21)7-5-15/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyALEJRJDVKFZRSO-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.26
Rot. Bonds6

About N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 1452284) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID1452284
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C
InChIInChI=1S/C20H19FN4O2S/c1-13-3-8-17(9-14(13)2)25(20(27)18-12-28-24-23-18)11-19(26)22-10-15-4-6-16(21)7-5-15/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyALEJRJDVKFZRSO-UHFFFAOYSA-N
XLogP3.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (CID 1452284) is N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is ALEJRJDVKFZRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-3-8-17(9-14(13)2)25(20(27)18-12-28-24-23-18)11-19(26)22-10-15-4-6-16(21)7-5-15/h3-9,12H,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 1452284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).