N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C22H18N6O2S2 — CID 55366873

IUPACN-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3nnc(-c4c(-c5ccccc5)noc4C)o3)s2)cc1
InChIInChI=1S/C22H18N6O2S2/c1-13-8-10-16(11-9-13)23-21-26-27-22(32-21)31-12-17-24-25-20(29-17)18-14(2)30-28-19(18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyKOQSKDDWIBQWSY-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.90
Rot. Bonds7

About N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 55366873) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID55366873
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC NameN-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCc3nnc(-c4c(-c5ccccc5)noc4C)o3)s2)cc1
InChIInChI=1S/C22H18N6O2S2/c1-13-8-10-16(11-9-13)23-21-26-27-22(32-21)31-12-17-24-25-20(29-17)18-14(2)30-28-19(18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyKOQSKDDWIBQWSY-UHFFFAOYSA-N
XLogP5.90
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

N-(2,3-dimethylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43025956
N-(2-methylphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2096425
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35064681
N-(4-methylphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873883
2-(4-tert-butylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46815761
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 29477347
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 9220434
(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 9406604
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29400232
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18134296
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 29392534
5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 7999718

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 55366873) is N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCc3nnc(-c4c(-c5ccccc5)noc4C)o3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KOQSKDDWIBQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-13-8-10-16(11-9-13)23-21-26-27-22(32-21)31-12-17-24-25-20(29-17)18-14(2)30-28-19(18)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 462.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55366873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).