4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide

C23H23FN4O2S — CID 30462535

IUPAC4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C23H23FN4O2S/c1-2-3-16-30-18-10-8-17(9-11-18)22(29)28(15-14-27-13-5-12-25-27)23-26-21-19(24)6-4-7-20(21)31-23/h4-13H,2-3,14-16H2,1H3
InChIKeyBZMSOJIQLIXTTA-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.16
Rot. Bonds9

About 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide

4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30462535) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30462535
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C23H23FN4O2S/c1-2-3-16-30-18-10-8-17(9-11-18)22(29)28(15-14-27-13-5-12-25-27)23-26-21-19(24)6-4-7-20(21)31-23/h4-13H,2-3,14-16H2,1H3
InChIKeyBZMSOJIQLIXTTA-UHFFFAOYSA-N
XLogP5.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.16
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-chloro-1,3-benzothiazol-2-yl)-4-pentoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460774
N-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
4-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462527
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959806
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-pentoxybenzamide
CID 29137716
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44930439
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 30462427
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462508
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462581
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462429
3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462589

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide (CID 30462535) is 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide is CCCCOc1ccc(C(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1.
What is the InChIKey of 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is BZMSOJIQLIXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-2-3-16-30-18-10-8-17(9-11-18)22(29)28(15-14-27-13-5-12-25-27)23-26-21-19(24)6-4-7-20(21)31-23/h4-13H,2-3,14-16H2,1H3.
What are the key properties of 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30462535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).