4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole

C21H22N2O2S — CID 167271100

IUPAC4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole
SMILESCC(C)c1ccc2c(c1)OC(CC(C)c1ccc(-c3csnn3)cc1)O2
InChIInChI=1S/C21H22N2O2S/c1-13(2)17-8-9-19-20(11-17)25-21(24-19)10-14(3)15-4-6-16(7-5-15)18-12-26-23-22-18/h4-9,11-14,21H,10H2,1-3H3
InChIKeyYMYNJPMDUYGRHF-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.62
Rot. Bonds5

About 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole

4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole (PubChem CID 167271100) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole.

Molecular Properties

Compound Name4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole
PubChem CID167271100
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole
SMILESCC(C)c1ccc2c(c1)OC(CC(C)c1ccc(-c3csnn3)cc1)O2
InChIInChI=1S/C21H22N2O2S/c1-13(2)17-8-9-19-20(11-17)25-21(24-19)10-14(3)15-4-6-16(7-5-15)18-12-26-23-22-18/h4-9,11-14,21H,10H2,1-3H3
InChIKeyYMYNJPMDUYGRHF-UHFFFAOYSA-N
XLogP5.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole?
The IUPAC name of 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole (CID 167271100) is 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole.
What is the SMILES notation for 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole?
The canonical SMILES for 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole is CC(C)c1ccc2c(c1)OC(CC(C)c1ccc(-c3csnn3)cc1)O2.
What is the InChIKey of 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole?
The InChIKey is YMYNJPMDUYGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13(2)17-8-9-19-20(11-17)25-21(24-19)10-14(3)15-4-6-16(7-5-15)18-12-26-23-22-18/h4-9,11-14,21H,10H2,1-3H3.
What are the key properties of 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole?
4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole has a molecular weight of 366.49 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-propan-2-yl-1,3-benzodioxol-2-yl)propan-2-yl]phenyl]thiadiazole is sourced from PubChem (CID 167271100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).