4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C24H22FN3O2S — CID 40983059

IUPAC4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H22FN3O2S/c1-2-3-13-30-20-9-6-18(7-10-20)23(29)28(16-17-5-4-12-26-15-17)24-27-21-11-8-19(25)14-22(21)31-24/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyKMHLQYOGHUHCDU-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.86
Rot. Bonds8

About 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983059) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983059
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C24H22FN3O2S/c1-2-3-13-30-20-9-6-18(7-10-20)23(29)28(16-17-5-4-12-26-15-17)24-27-21-11-8-19(25)14-22(21)31-24/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyKMHLQYOGHUHCDU-UHFFFAOYSA-N
XLogP5.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.86
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

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983101
4-(dipropylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983063
4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995947
3-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983052
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966768
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508187
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965900
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 40982975
3-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983448
2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966883
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966724

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40983059) is 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KMHLQYOGHUHCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-2-3-13-30-20-9-6-18(7-10-20)23(29)28(16-17-5-4-12-26-15-17)24-27-21-11-8-19(25)14-22(21)31-24/h4-12,14-15H,2-3,13,16H2,1H3.
What are the key properties of 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 435.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).