5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C22H21FN6O2S2 — CID 55569308

IUPAC5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nnc(C(=O)Nc4ccc(F)cc4)s3)o2)cc1
InChIInChI=1S/C22H21FN6O2S2/c1-3-29(4-2)17-11-5-14(6-12-17)20-26-28-22(31-20)32-13-18-25-27-21(33-18)19(30)24-16-9-7-15(23)8-10-16/h5-12H,3-4,13H2,1-2H3,(H,24,30)
InChIKeyIFLPNCBAQYDKJF-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.12
Rot. Bonds9

About 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55569308) has the molecular formula C22H21FN6O2S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID55569308
Molecular FormulaC22H21FN6O2S2
Molecular Weight484.58 g/mol
Exact Mass484.12
IUPAC Name5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC)c1ccc(-c2nnc(SCc3nnc(C(=O)Nc4ccc(F)cc4)s3)o2)cc1
InChIInChI=1S/C22H21FN6O2S2/c1-3-29(4-2)17-11-5-14(6-12-17)20-26-28-22(31-20)32-13-18-25-27-21(33-18)19(30)24-16-9-7-15(23)8-10-16/h5-12H,3-4,13H2,1-2H3,(H,24,30)
InChIKeyIFLPNCBAQYDKJF-UHFFFAOYSA-N
XLogP5.12
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55593101
N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
CID 55373654
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33291838
5-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 33358878
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 5038347
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
N-(4-chlorophenyl)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18274715
5-[[(2-amino-2-oxoethyl)-butylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55700158

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55569308) is 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCN(CC)c1ccc(-c2nnc(SCc3nnc(C(=O)Nc4ccc(F)cc4)s3)o2)cc1.
What is the InChIKey of 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IFLPNCBAQYDKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S2/c1-3-29(4-2)17-11-5-14(6-12-17)20-26-28-22(31-20)32-13-18-25-27-21(33-18)19(30)24-16-9-7-15(23)8-10-16/h5-12H,3-4,13H2,1-2H3,(H,24,30).
What are the key properties of 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55569308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).