N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C20H20FN5O2S — CID 30776386

IUPACN-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(c3ccc(O)cc3)CC2)s1
InChIInChI=1S/C20H20FN5O2S/c21-14-1-3-15(4-2-14)22-19(28)20-24-23-18(29-20)13-25-9-11-26(12-10-25)16-5-7-17(27)8-6-16/h1-8,27H,9-13H2,(H,22,28)
InChIKeyJFMMHNPTXIALOU-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.96
Rot. Bonds5

About N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30776386) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID30776386
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC NameN-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(c3ccc(O)cc3)CC2)s1
InChIInChI=1S/C20H20FN5O2S/c21-14-1-3-15(4-2-14)22-19(28)20-24-23-18(29-20)13-25-9-11-26(12-10-25)16-5-7-17(27)8-6-16/h1-8,27H,9-13H2,(H,22,28)
InChIKeyJFMMHNPTXIALOU-UHFFFAOYSA-N
XLogP2.96
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776581
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80601986
N-(4-chlorophenyl)-5-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 16576232
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776674
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 112809366

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 30776386) is N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(c3ccc(O)cc3)CC2)s1.
What is the InChIKey of N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JFMMHNPTXIALOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-14-1-3-15(4-2-14)22-19(28)20-24-23-18(29-20)13-25-9-11-26(12-10-25)16-5-7-17(27)8-6-16/h1-8,27H,9-13H2,(H,22,28).
What are the key properties of N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30776386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).