5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C16H17ClN4OS2 — CID 33347592

IUPAC5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SCc2coc(-c3cccc(Cl)c3)n2)s1
InChIInChI=1S/C16H17ClN4OS2/c1-10(2)7-18-15-20-21-16(24-15)23-9-13-8-22-14(19-13)11-4-3-5-12(17)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,20)
InChIKeyNKROUGYGTGDAAX-UHFFFAOYSA-N
MW380.93 g/mol
LogP5.21
Rot. Bonds7

About 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 33347592) has the molecular formula C16H17ClN4OS2 and a molecular weight of 380.93 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID33347592
Molecular FormulaC16H17ClN4OS2
Molecular Weight380.93 g/mol
Exact Mass380.05
IUPAC Name5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SCc2coc(-c3cccc(Cl)c3)n2)s1
InChIInChI=1S/C16H17ClN4OS2/c1-10(2)7-18-15-20-21-16(24-15)23-9-13-8-22-14(19-13)11-4-3-5-12(17)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,20)
InChIKeyNKROUGYGTGDAAX-UHFFFAOYSA-N
XLogP5.21
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 33347592) is 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)CNc1nnc(SCc2coc(-c3cccc(Cl)c3)n2)s1.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NKROUGYGTGDAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS2/c1-10(2)7-18-15-20-21-16(24-15)23-9-13-8-22-14(19-13)11-4-3-5-12(17)6-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,20).
What are the key properties of 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 380.93 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 33347592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).