N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

C20H18BrN5OS — CID 43967713

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(C)n(CC(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C20H18BrN5OS/c1-13-8-14(2)26(24-13)12-19(27)25(11-15-4-3-7-22-10-15)20-23-17-6-5-16(21)9-18(17)28-20/h3-10H,11-12H2,1-2H3
InChIKeyLMLFZLQSOCVTBZ-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.50
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43967713) has the molecular formula C20H18BrN5OS and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID43967713
Molecular FormulaC20H18BrN5OS
Molecular Weight456.37 g/mol
Exact Mass455.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(C)n(CC(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)n1
InChIInChI=1S/C20H18BrN5OS/c1-13-8-14(2)26(24-13)12-19(27)25(11-15-4-3-7-22-10-15)20-23-17-6-5-16(21)9-18(17)28-20/h3-10H,11-12H2,1-2H3
InChIKeyLMLFZLQSOCVTBZ-UHFFFAOYSA-N
XLogP4.50
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967388
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983223
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41108529
N-(6-bromo-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967721
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965962
N-(6-bromo-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxy-N-(pyridin-3-ylmethyl)acetamide
CID 43967114
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
2-(2,5-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41342782
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(6-bromo-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)naphthalene-2-carboxamide
CID 40983231

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 43967713) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1cc(C)n(CC(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)n1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LMLFZLQSOCVTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5OS/c1-13-8-14(2)26(24-13)12-19(27)25(11-15-4-3-7-22-10-15)20-23-17-6-5-16(21)9-18(17)28-20/h3-10H,11-12H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 456.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43967713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).