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

C26H27N3O3S — CID 41055429

IUPAC4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(OCC)cccc3s2)cc1
InChIInChI=1S/C26H27N3O3S/c1-3-5-17-32-21-14-12-19(13-15-21)25(30)29(18-20-9-6-7-16-27-20)26-28-24-22(31-4-2)10-8-11-23(24)33-26/h6-16H,3-5,17-18H2,1-2H3
InChIKeyROWGALDMHSFZJI-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.12
Rot. Bonds10

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

4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055429) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055429
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(OCC)cccc3s2)cc1
InChIInChI=1S/C26H27N3O3S/c1-3-5-17-32-21-14-12-19(13-15-21)25(30)29(18-20-9-6-7-16-27-20)26-28-24-22(31-4-2)10-8-11-23(24)33-26/h6-16H,3-5,17-18H2,1-2H3
InChIKeyROWGALDMHSFZJI-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

4-butoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055313
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519165
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055471
3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055472
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519172
4-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117475
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
N-benzyl-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109779
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055475
3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987656
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055404

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055429) is 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(OCC)cccc3s2)cc1.
What is the InChIKey of 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ROWGALDMHSFZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-5-17-32-21-14-12-19(13-15-21)25(30)29(18-20-9-6-7-16-27-20)26-28-24-22(31-4-2)10-8-11-23(24)33-26/h6-16H,3-5,17-18H2,1-2H3.
What are the key properties of 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-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 4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).