N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H22ClN5O2S2 — CID 112793283

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H22ClN5O2S2/c23-16-3-1-15(2-4-16)18-25-28-21(30-18)31-11-17(29)24-20-27-26-19(32-20)22-8-12-5-13(9-22)7-14(6-12)10-22/h1-4,12-14H,5-11H2,(H,24,27,29)
InChIKeyYLFUTIWKAUKBNK-UHFFFAOYSA-N
MW488.04 g/mol
LogP5.44
Rot. Bonds6

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112793283) has the molecular formula C22H22ClN5O2S2 and a molecular weight of 488.04 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID112793283
Molecular FormulaC22H22ClN5O2S2
Molecular Weight488.04 g/mol
Exact Mass487.09
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C22H22ClN5O2S2/c23-16-3-1-15(2-4-16)18-25-28-21(30-18)31-11-17(29)24-20-27-26-19(32-20)22-8-12-5-13(9-22)7-14(6-12)10-22/h1-4,12-14H,5-11H2,(H,24,27,29)
InChIKeyYLFUTIWKAUKBNK-UHFFFAOYSA-N
XLogP5.44
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 60549085
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126739261
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 55508200
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 56735774
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 39928786
N-[4-(4-chlorophenoxy)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3255852
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 26116935
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 9458753
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 26243736
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 27365004

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112793283) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YLFUTIWKAUKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S2/c23-16-3-1-15(2-4-16)18-25-28-21(30-18)31-11-17(29)24-20-27-26-19(32-20)22-8-12-5-13(9-22)7-14(6-12)10-22/h1-4,12-14H,5-11H2,(H,24,27,29).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 488.04 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112793283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).