5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C19H17FN4O3S — CID 46319988

IUPAC5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(COCc1nnc(C(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-14-8-6-13(7-9-14)10-21-16(25)11-27-12-17-23-24-19(28-17)18(26)22-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyZUWYRGVKMVOAHT-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.76
Rot. Bonds8

About 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319988) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319988
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(COCc1nnc(C(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-14-8-6-13(7-9-14)10-21-16(25)11-27-12-17-23-24-19(28-17)18(26)22-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyZUWYRGVKMVOAHT-UHFFFAOYSA-N
XLogP2.76
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319810
N-(4-fluorophenyl)-5-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319931
N-(4-fluorophenyl)-5-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319932
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethoxy]methyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320065
N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319944
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319897
5-[[2-(cyclopentylamino)-2-oxoethoxy]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319914
5-[[2-(butan-2-ylamino)-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319969
5-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868083
2-N-(4-fluorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353728
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320349

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 46319988) is 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(COCc1nnc(C(=O)Nc2ccccc2)s1)NCc1ccc(F)cc1.
What is the InChIKey of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZUWYRGVKMVOAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-14-8-6-13(7-9-14)10-21-16(25)11-27-12-17-23-24-19(28-17)18(26)22-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,21,25)(H,22,26).
What are the key properties of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).