2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H12ClN5O2S2 — CID 175701731

IUPAC2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)s1
InChIInChI=1S/C18H12ClN5O2S2/c19-11-7-5-10(6-8-11)16-21-14(26-24-16)9-27-18-23-22-17(28-18)13-4-2-1-3-12(13)15(20)25/h1-8H,9H2,(H2,20,25)
InChIKeyWKCAMQLJKVXQQH-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.30
Rot. Bonds6

About 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 175701731) has the molecular formula C18H12ClN5O2S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID175701731
Molecular FormulaC18H12ClN5O2S2
Molecular Weight429.91 g/mol
Exact Mass429.01
IUPAC Name2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESNC(=O)c1ccccc1-c1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)s1
InChIInChI=1S/C18H12ClN5O2S2/c19-11-7-5-10(6-8-11)16-21-14(26-24-16)9-27-18-23-22-17(28-18)13-4-2-1-3-12(13)15(20)25/h1-8H,9H2,(H2,20,25)
InChIKeyWKCAMQLJKVXQQH-UHFFFAOYSA-N
XLogP4.30
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418012
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249825
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
3-(2-bromophenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16560426
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
2-amino-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43385553
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 175701731) is 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is NC(=O)c1ccccc1-c1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)s1.
What is the InChIKey of 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WKCAMQLJKVXQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2S2/c19-11-7-5-10(6-8-11)16-21-14(26-24-16)9-27-18-23-22-17(28-18)13-4-2-1-3-12(13)15(20)25/h1-8H,9H2,(H2,20,25).
What are the key properties of 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.91 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 175701731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).