2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide

C21H18Cl2N4O2S — CID 30461910

IUPAC2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCOc1cccc2sc(N(CCn3cccn3)C(=O)c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-29-17-5-3-6-18-19(17)25-21(30-18)27(12-11-26-10-4-9-24-26)20(28)15-8-7-14(22)13-16(15)23/h3-10,13H,2,11-12H2,1H3
InChIKeyHKOKENRFMLSFTC-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.55
Rot. Bonds7

About 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide

2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30461910) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30461910
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCCOc1cccc2sc(N(CCn3cccn3)C(=O)c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C21H18Cl2N4O2S/c1-2-29-17-5-3-6-18-19(17)25-21(30-18)27(12-11-26-10-4-9-24-26)20(28)15-8-7-14(22)13-16(15)23/h3-10,13H,2,11-12H2,1H3
InChIKeyHKOKENRFMLSFTC-UHFFFAOYSA-N
XLogP5.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-pyrazol-1-ylethyl)naphthalene-2-carboxamide
CID 30461966
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,2-dimethyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30461951
N-(4-ethoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(2-pyrazol-1-ylethyl)-1-benzofuran-2-carboxamide
CID 30461854
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461812
3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519
N-(4-chloro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460845
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
2,4-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925779
2,4-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923547
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41343805

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide (CID 30461910) is 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide is CCOc1cccc2sc(N(CCn3cccn3)C(=O)c3ccc(Cl)cc3Cl)nc12.
What is the InChIKey of 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is HKOKENRFMLSFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-2-29-17-5-3-6-18-19(17)25-21(30-18)27(12-11-26-10-4-9-24-26)20(28)15-8-7-14(22)13-16(15)23/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide?
2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 461.37 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30461910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).