N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

C23H21N3OS — CID 40519463

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)Cc3ccccc3)sc2cc1C
InChIInChI=1S/C23H21N3OS/c1-16-12-20-21(13-17(16)2)28-23(25-20)26(15-19-10-6-7-11-24-19)22(27)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3
InChIKeyQRDQQQXQPIECIF-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.08
Rot. Bonds5

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 40519463) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID40519463
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc2nc(N(Cc3ccccn3)C(=O)Cc3ccccc3)sc2cc1C
InChIInChI=1S/C23H21N3OS/c1-16-12-20-21(13-17(16)2)28-23(25-20)26(15-19-10-6-7-11-24-19)22(27)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3
InChIKeyQRDQQQXQPIECIF-UHFFFAOYSA-N
XLogP5.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41342919
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117542
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40699793
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519458
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 40700357
2-(4-chlorophenoxy)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41117564
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986794
2-(3,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41342954
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986876
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 16848575
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide
CID 18582243
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 40519464

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (CID 40519463) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is Cc1cc2nc(N(Cc3ccccn3)C(=O)Cc3ccccc3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is QRDQQQXQPIECIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-16-12-20-21(13-17(16)2)28-23(25-20)26(15-19-10-6-7-11-24-19)22(27)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 387.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 40519463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).