3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C25H24ClN3O2S — CID 41117500

IUPAC3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-3-4-14-31-20-10-7-8-18(15-20)24(30)29(16-19-9-5-6-13-27-19)25-28-23-17(2)21(26)11-12-22(23)32-25/h5-13,15H,3-4,14,16H2,1-2H3
InChIKeyPDVPLVCUTHKIFU-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.68
Rot. Bonds8

About 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41117500) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41117500
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)c1
InChIInChI=1S/C25H24ClN3O2S/c1-3-4-14-31-20-10-7-8-18(15-20)24(30)29(16-19-9-5-6-13-27-19)25-28-23-17(2)21(26)11-12-22(23)32-25/h5-13,15H,3-4,14,16H2,1-2H3
InChIKeyPDVPLVCUTHKIFU-UHFFFAOYSA-N
XLogP6.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117475
3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319363
3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987656
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 41117486
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055964
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056401
4-butoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055313
4-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117463
4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988304
4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055429
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117465
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41117500) is 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)c1.
What is the InChIKey of 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is PDVPLVCUTHKIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-3-4-14-31-20-10-7-8-18(15-20)24(30)29(16-19-9-5-6-13-27-19)25-28-23-17(2)21(26)11-12-22(23)32-25/h5-13,15H,3-4,14,16H2,1-2H3.
What are the key properties of 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 466.01 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).