N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H15N5OS3 — CID 9477920

IUPACN-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1Nc1nnc(SCc2nc(-c3cccs3)no2)s1
InChIInChI=1S/C17H15N5OS3/c1-2-11-6-3-4-7-12(11)18-16-20-21-17(26-16)25-10-14-19-15(22-23-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeyCKMBDTQXYGUPDJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.25
Rot. Bonds7

About N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9477920) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID9477920
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC NameN-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1ccccc1Nc1nnc(SCc2nc(-c3cccs3)no2)s1
InChIInChI=1S/C17H15N5OS3/c1-2-11-6-3-4-7-12(11)18-16-20-21-17(26-16)25-10-14-19-15(22-23-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H,18,20)
InChIKeyCKMBDTQXYGUPDJ-UHFFFAOYSA-N
XLogP5.25
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
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CID 24649734
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CID 8873883
N-(2-thiophen-2-ylethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
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CID 18089658
N-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
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5-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 9477920) is N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCc1ccccc1Nc1nnc(SCc2nc(-c3cccs3)no2)s1.
What is the InChIKey of N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CKMBDTQXYGUPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-2-11-6-3-4-7-12(11)18-16-20-21-17(26-16)25-10-14-19-15(22-23-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H,18,20).
What are the key properties of N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 401.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9477920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).