N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide

C21H20N4O3S — CID 30460139

IUPACN-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4O3S/c1-27-15-8-9-18(28-2)16(14-15)20(26)25(13-12-24-11-5-10-22-24)21-23-17-6-3-4-7-19(17)29-21/h3-11,14H,12-13H2,1-2H3
InChIKeyWOEISMBJBGAKOU-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.86
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30460139) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30460139
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCOc1ccc(OC)c(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1
InChIInChI=1S/C21H20N4O3S/c1-27-15-8-9-18(28-2)16(14-15)20(26)25(13-12-24-11-5-10-22-24)21-23-17-6-3-4-7-19(17)29-21/h3-11,14H,12-13H2,1-2H3
InChIKeyWOEISMBJBGAKOU-UHFFFAOYSA-N
XLogP3.86
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-butoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460212
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-pyrazol-1-ylethyl)naphthalene-2-carboxamide
CID 30461966
N-(1,3-benzothiazol-2-yl)-2-ethyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30460154
2,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16849186
2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461001
N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30868363
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460175
N-[2-(diethylamino)ethyl]-2-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511805
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 30461208
2,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16849198
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507384
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide (CID 30460139) is N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide is COc1ccc(OC)c(C(=O)N(CCn2cccn2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is WOEISMBJBGAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-27-15-8-9-18(28-2)16(14-15)20(26)25(13-12-24-11-5-10-22-24)21-23-17-6-3-4-7-19(17)29-21/h3-11,14H,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30460139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).