2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

C18H17BrN4O2S — CID 87281975

IUPAC2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
SMILESCc1nc(CONC(=O)c2ccccc2NCc2ncccc2Br)cs1
InChIInChI=1S/C18H17BrN4O2S/c1-12-22-13(11-26-12)10-25-23-18(24)14-5-2-3-7-16(14)21-9-17-15(19)6-4-8-20-17/h2-8,11,21H,9-10H2,1H3,(H,23,24)
InChIKeyHAHYOAWEVCTBOT-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.08
Rot. Bonds7

About 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (PubChem CID 87281975) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
PubChem CID87281975
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
SMILESCc1nc(CONC(=O)c2ccccc2NCc2ncccc2Br)cs1
InChIInChI=1S/C18H17BrN4O2S/c1-12-22-13(11-26-12)10-25-23-18(24)14-5-2-3-7-16(14)21-9-17-15(19)6-4-8-20-17/h2-8,11,21H,9-10H2,1H3,(H,23,24)
InChIKeyHAHYOAWEVCTBOT-UHFFFAOYSA-N
XLogP4.08
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(pyridin-2-ylmethylamino)benzamide
CID 87281943
N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide
CID 58989956
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylamino)pyridine-3-carboxamide
CID 62174071
N-[(2-chlorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9401470
2-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780822
1-(3-bromo-2-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979463
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
2-(pyridin-4-ylmethylamino)-N-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]benzamide
CID 58989986
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (CID 87281975) is 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is Cc1nc(CONC(=O)c2ccccc2NCc2ncccc2Br)cs1.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The InChIKey is HAHYOAWEVCTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-12-22-13(11-26-12)10-25-23-18(24)14-5-2-3-7-16(14)21-9-17-15(19)6-4-8-20-17/h2-8,11,21H,9-10H2,1H3,(H,23,24).
What are the key properties of 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide has a molecular weight of 433.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 87281975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).