N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide

C15H12BrN3OS — CID 103752006

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1cccnc1Br
InChIInChI=1S/C15H12BrN3OS/c1-19(15(20)10-5-4-8-17-14(10)16)9-13-18-11-6-2-3-7-12(11)21-13/h2-8H,9H2,1H3
InChIKeyWGBSCMOREAMFGZ-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.73
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide (PubChem CID 103752006) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
PubChem CID103752006
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1cccnc1Br
InChIInChI=1S/C15H12BrN3OS/c1-19(15(20)10-5-4-8-17-14(10)16)9-13-18-11-6-2-3-7-12(11)21-13/h2-8H,9H2,1H3
InChIKeyWGBSCMOREAMFGZ-UHFFFAOYSA-N
XLogP3.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 18117599
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 86991972
N-benzyl-2-bromo-N-methylpyridine-3-carboxamide
CID 103751706
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-N-methylfuran-2-carboxamide
CID 18117583
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143623
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
2-(1,3-benzothiazol-2-yl)-N-benzyl-N-methylpyridine-3-carboxamide
CID 7708389
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide (CID 103752006) is N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)c1cccnc1Br.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide?
The InChIKey is WGBSCMOREAMFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c1-19(15(20)10-5-4-8-17-14(10)16)9-13-18-11-6-2-3-7-12(11)21-13/h2-8H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide has a molecular weight of 362.25 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 103752006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).