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

C27H20BrN3OS — CID 43965962

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H20BrN3OS/c28-22-13-14-23-24(16-22)33-27(30-23)31(18-19-8-7-15-29-17-19)26(32)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,25H,18H2
InChIKeyKJALWDKWJQJOPI-UHFFFAOYSA-N
MW514.45 g/mol
LogP6.82
Rot. Bonds6

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43965962) has the molecular formula C27H20BrN3OS and a molecular weight of 514.45 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID43965962
Molecular FormulaC27H20BrN3OS
Molecular Weight514.45 g/mol
Exact Mass513.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H20BrN3OS/c28-22-13-14-23-24(16-22)33-27(30-23)31(18-19-8-7-15-29-17-19)26(32)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,25H,18H2
InChIKeyKJALWDKWJQJOPI-UHFFFAOYSA-N
XLogP6.82
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 43965999
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967725
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 40983223
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 40995823
N-(6-bromo-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 16821576
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
2,2-diphenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43965775
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)-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
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-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967713

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide (CID 43965962) is N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide is O=C(C(c1ccccc1)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KJALWDKWJQJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3OS/c28-22-13-14-23-24(16-22)33-27(30-23)31(18-19-8-7-15-29-17-19)26(32)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,25H,18H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 514.45 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43965962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).