2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde

C24H30N2O2S — CID 13335949

IUPAC2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
SMILESCN(CCCOc1ccccc1C1Sc2ccccc2N1C=O)C1CCCCC1
InChIInChI=1S/C24H30N2O2S/c1-25(19-10-3-2-4-11-19)16-9-17-28-22-14-7-5-12-20(22)24-26(18-27)21-13-6-8-15-23(21)29-24/h5-8,12-15,18-19,24H,2-4,9-11,16-17H2,1H3
InChIKeyGKNHNCVXBFGVAK-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.49
Rot. Bonds8

About 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde

2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde (PubChem CID 13335949) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
PubChem CID13335949
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde
SMILESCN(CCCOc1ccccc1C1Sc2ccccc2N1C=O)C1CCCCC1
InChIInChI=1S/C24H30N2O2S/c1-25(19-10-3-2-4-11-19)16-9-17-28-22-14-7-5-12-20(22)24-26(18-27)21-13-6-8-15-23(21)29-24/h5-8,12-15,18-19,24H,2-4,9-11,16-17H2,1H3
InChIKeyGKNHNCVXBFGVAK-UHFFFAOYSA-N
XLogP5.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The IUPAC name of 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde (CID 13335949) is 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde.
What is the SMILES notation for 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The canonical SMILES for 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde is CN(CCCOc1ccccc1C1Sc2ccccc2N1C=O)C1CCCCC1.
What is the InChIKey of 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
The InChIKey is GKNHNCVXBFGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-25(19-10-3-2-4-11-19)16-9-17-28-22-14-7-5-12-20(22)24-26(18-27)21-13-6-8-15-23(21)29-24/h5-8,12-15,18-19,24H,2-4,9-11,16-17H2,1H3.
What are the key properties of 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde?
2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde has a molecular weight of 410.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazole-3-carbaldehyde is sourced from PubChem (CID 13335949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).