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

C21H18FN5O4S2 — CID 55593101

IUPAC5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(-c2nnc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)o2)cc1OC
InChIInChI=1S/C21H18FN5O4S2/c1-29-15-8-5-13(9-16(15)30-2)19-25-27-21(31-19)32-11-17-24-26-20(33-17)18(28)23-10-12-3-6-14(22)7-4-12/h3-9H,10-11H2,1-2H3,(H,23,28)
InChIKeyHXVZVBHFHCKYPZ-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.97
Rot. Bonds9

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

5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55593101) has the molecular formula C21H18FN5O4S2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55593101
Molecular FormulaC21H18FN5O4S2
Molecular Weight487.54 g/mol
Exact Mass487.08
IUPAC Name5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(-c2nnc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)o2)cc1OC
InChIInChI=1S/C21H18FN5O4S2/c1-29-15-8-5-13(9-16(15)30-2)19-25-27-21(31-19)32-11-17-24-26-20(33-17)18(28)23-10-12-3-6-14(22)7-4-12/h3-9H,10-11H2,1-2H3,(H,23,28)
InChIKeyHXVZVBHFHCKYPZ-UHFFFAOYSA-N
XLogP3.97
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33291838
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33270894
5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55569308
5-[(4-ethoxyphenyl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351646
5-[(2,5-difluorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33346022
N-[(4-fluorophenyl)methyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55989333
N-[(4-fluorophenyl)methyl]-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861785
2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 51573743
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
N-[(4-fluorophenyl)methyl]-5-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294763
N-[(4-fluorophenyl)methyl]-5-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34191557
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 9082502

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 55593101) is 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(-c2nnc(SCc3nnc(C(=O)NCc4ccc(F)cc4)s3)o2)cc1OC.
What is the InChIKey of 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HXVZVBHFHCKYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S2/c1-29-15-8-5-13(9-16(15)30-2)19-25-27-21(31-19)32-11-17-24-26-20(33-17)18(28)23-10-12-3-6-14(22)7-4-12/h3-9H,10-11H2,1-2H3,(H,23,28).
What are the key properties of 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55593101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).