3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one

C23H26N2O3S — CID 18277480

IUPAC3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O3S/c1-16(2)18-6-3-4-7-19(18)24-23-25(12-5-13-29-23)22(26)11-9-17-8-10-20-21(14-17)28-15-27-20/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3/b24-23-
InChIKeyAYRMTJFTBFUARH-VHXPQNKSSA-N
MW410.54 g/mol
LogP5.12
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one (PubChem CID 18277480) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one
PubChem CID18277480
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H26N2O3S/c1-16(2)18-6-3-4-7-19(18)24-23-25(12-5-13-29-23)22(26)11-9-17-8-10-20-21(14-17)28-15-27-20/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3/b24-23-
InChIKeyAYRMTJFTBFUARH-VHXPQNKSSA-N
XLogP5.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one (CID 18277480) is 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one?
The InChIKey is AYRMTJFTBFUARH-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-16(2)18-6-3-4-7-19(18)24-23-25(12-5-13-29-23)22(26)11-9-17-8-10-20-21(14-17)28-15-27-20/h3-4,6-8,10,14,16H,5,9,11-13,15H2,1-2H3/b24-23-.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]propan-1-one is sourced from PubChem (CID 18277480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).