1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone

C25H32N2O2S — CID 13335792

IUPAC1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1
InChIInChI=1S/C25H32N2O2S/c1-19(28)27-22-14-7-9-16-24(22)30-25(27)21-13-6-8-15-23(21)29-18-10-17-26(2)20-11-4-3-5-12-20/h6-9,13-16,20,25H,3-5,10-12,17-18H2,1-2H3
InChIKeyXBIKZDSHFQGUMQ-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.88
Rot. Bonds7

About 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone (PubChem CID 13335792) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
PubChem CID13335792
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone
SMILESCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1
InChIInChI=1S/C25H32N2O2S/c1-19(28)27-22-14-7-9-16-24(22)30-25(27)21-13-6-8-15-23(21)29-18-10-17-26(2)20-11-4-3-5-12-20/h6-9,13-16,20,25H,3-5,10-12,17-18H2,1-2H3
InChIKeyXBIKZDSHFQGUMQ-UHFFFAOYSA-N
XLogP5.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone (CID 13335792) is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone is CC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1.
What is the InChIKey of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
The InChIKey is XBIKZDSHFQGUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-19(28)27-22-14-7-9-16-24(22)30-25(27)21-13-6-8-15-23(21)29-18-10-17-26(2)20-11-4-3-5-12-20/h6-9,13-16,20,25H,3-5,10-12,17-18H2,1-2H3.
What are the key properties of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone?
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone has a molecular weight of 424.61 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]ethanone is sourced from PubChem (CID 13335792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).