N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide

C21H21N5O2S — CID 16952547

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(C)n(C)n3)sc2c1
InChIInChI=1S/C21H21N5O2S/c1-4-28-16-8-9-17-19(12-16)29-21(23-17)26(13-15-7-5-6-10-22-15)20(27)18-11-14(2)25(3)24-18/h5-12H,4,13H2,1-3H3
InChIKeyAGIYCPPVAYODNE-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.98
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 16952547) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID16952547
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(C)n(C)n3)sc2c1
InChIInChI=1S/C21H21N5O2S/c1-4-28-16-8-9-17-19(12-16)29-21(23-17)26(13-15-7-5-6-10-22-15)20(27)18-11-14(2)25(3)24-18/h5-12H,4,13H2,1-3H3
InChIKeyAGIYCPPVAYODNE-UHFFFAOYSA-N
XLogP3.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952550
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43987065
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987058
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986303
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 41055880
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952559
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 29388167
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43987062
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986900
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 18582079

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (CID 16952547) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc(C)n(C)n3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is AGIYCPPVAYODNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-28-16-8-9-17-19(12-16)29-21(23-17)26(13-15-7-5-6-10-22-15)20(27)18-11-14(2)25(3)24-18/h5-12H,4,13H2,1-3H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 16952547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).