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

C20H16FN5O3S2 — CID 33291838

IUPACN-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1-c1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)o1
InChIInChI=1S/C20H16FN5O3S2/c1-28-15-5-3-2-4-14(15)18-24-26-20(29-18)30-11-16-23-25-19(31-16)17(27)22-10-12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyGHGKIHXLJLDKDN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.96
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33291838) has the molecular formula C20H16FN5O3S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID33291838
Molecular FormulaC20H16FN5O3S2
Molecular Weight457.51 g/mol
Exact Mass457.07
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1-c1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)o1
InChIInChI=1S/C20H16FN5O3S2/c1-28-15-5-3-2-4-14(15)18-24-26-20(29-18)30-11-16-23-25-19(31-16)17(27)22-10-12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyGHGKIHXLJLDKDN-UHFFFAOYSA-N
XLogP3.96
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.96
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-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
N-benzyl-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391670
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351646
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
N-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391702
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
5-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861536
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346979

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 33291838) is N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccccc1-c1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)o1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GHGKIHXLJLDKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S2/c1-28-15-5-3-2-4-14(15)18-24-26-20(29-18)30-11-16-23-25-19(31-16)17(27)22-10-12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,22,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).