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

C26H34N2O2S — CID 13335932

IUPAC1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1
InChIInChI=1S/C26H34N2O2S/c1-3-25(29)28-22-15-8-10-17-24(22)31-26(28)21-14-7-9-16-23(21)30-19-11-18-27(2)20-12-5-4-6-13-20/h7-10,14-17,20,26H,3-6,11-13,18-19H2,1-2H3
InChIKeyBRBURWHFGAZKCR-UHFFFAOYSA-N
MW438.64 g/mol
LogP6.27
Rot. Bonds8

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

1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one (PubChem CID 13335932) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one
PubChem CID13335932
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1
InChIInChI=1S/C26H34N2O2S/c1-3-25(29)28-22-15-8-10-17-24(22)31-26(28)21-14-7-9-16-23(21)30-19-11-18-27(2)20-12-5-4-6-13-20/h7-10,14-17,20,26H,3-6,11-13,18-19H2,1-2H3
InChIKeyBRBURWHFGAZKCR-UHFFFAOYSA-N
XLogP6.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 56.27
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]propan-1-one?
The IUPAC name of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one (CID 13335932) is 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one is CCC(=O)N1c2ccccc2SC1c1ccccc1OCCCN(C)C1CCCCC1.
What is the InChIKey of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one?
The InChIKey is BRBURWHFGAZKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-3-25(29)28-22-15-8-10-17-24(22)31-26(28)21-14-7-9-16-23(21)30-19-11-18-27(2)20-12-5-4-6-13-20/h7-10,14-17,20,26H,3-6,11-13,18-19H2,1-2H3.
What are the key properties of 1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one?
1-[2-[2-[3-[cyclohexyl(methyl)amino]propoxy]phenyl]-2H-1,3-benzothiazol-3-yl]propan-1-one has a molecular weight of 438.64 g/mol, XLogP of 6.27, 8 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]propan-1-one is sourced from PubChem (CID 13335932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).