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

C19H22N4OS2 — CID 46541182

IUPACN-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)co2)cc1
InChIInChI=1S/C19H22N4OS2/c1-13-7-9-14(10-8-13)17-20-16(11-24-17)12-25-19-23-22-18(26-19)21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22)
InChIKeyBLGVZUCGKPRZQF-UHFFFAOYSA-N
MW386.55 g/mol
LogP5.54
Rot. Bonds6

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

N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46541182) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46541182
Molecular FormulaC19H22N4OS2
Molecular Weight386.55 g/mol
Exact Mass386.12
IUPAC NameN-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)co2)cc1
InChIInChI=1S/C19H22N4OS2/c1-13-7-9-14(10-8-13)17-20-16(11-24-17)12-25-19-23-22-18(26-19)21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22)
InChIKeyBLGVZUCGKPRZQF-UHFFFAOYSA-N
XLogP5.54
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 46541182) is N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(-c2nc(CSc3nnc(NC4CCCCC4)s3)co2)cc1.
What is the InChIKey of N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BLGVZUCGKPRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-13-7-9-14(10-8-13)17-20-16(11-24-17)12-25-19-23-22-18(26-19)21-15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,21,22).
What are the key properties of N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 386.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46541182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).