3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C26H27N3O3S — CID 40983448

IUPAC3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OCC)cccc3s2)c1
InChIInChI=1S/C26H27N3O3S/c1-3-5-15-32-21-11-6-10-20(16-21)25(30)29(18-19-9-8-14-27-17-19)26-28-24-22(31-4-2)12-7-13-23(24)33-26/h6-14,16-17H,3-5,15,18H2,1-2H3
InChIKeyMBZMYCFCLGSTLE-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.12
Rot. Bonds10

About 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983448) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983448
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OCC)cccc3s2)c1
InChIInChI=1S/C26H27N3O3S/c1-3-5-15-32-21-11-6-10-20(16-21)25(30)29(18-19-9-8-14-27-17-19)26-28-24-22(31-4-2)12-7-13-23(24)33-26/h6-14,16-17H,3-5,15,18H2,1-2H3
InChIKeyMBZMYCFCLGSTLE-UHFFFAOYSA-N
XLogP6.12
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40983450
4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965774
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
7-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 40889997
N-benzyl-3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989919
4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572535
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 42110514
4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983059
2-(2,4-dimethylphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318873
4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055429
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983448) is 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(OCC)cccc3s2)c1.
What is the InChIKey of 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is MBZMYCFCLGSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-5-15-32-21-11-6-10-20(16-21)25(30)29(18-19-9-8-14-27-17-19)26-28-24-22(31-4-2)12-7-13-23(24)33-26/h6-14,16-17H,3-5,15,18H2,1-2H3.
What are the key properties of 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 461.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).