3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide

C12H12BrN3OS — CID 114126786

IUPAC3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1cnc(CNC(=O)c2cc(N)cc(Br)c2)s1
InChIInChI=1S/C12H12BrN3OS/c1-7-5-15-11(18-7)6-16-12(17)8-2-9(13)4-10(14)3-8/h2-5H,6,14H2,1H3,(H,16,17)
InChIKeyIBJFRJZPVSUFIV-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.73
Rot. Bonds3

About 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide

3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 114126786) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID114126786
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1cnc(CNC(=O)c2cc(N)cc(Br)c2)s1
InChIInChI=1S/C12H12BrN3OS/c1-7-5-15-11(18-7)6-16-12(17)8-2-9(13)4-10(14)3-8/h2-5H,6,14H2,1H3,(H,16,17)
InChIKeyIBJFRJZPVSUFIV-UHFFFAOYSA-N
XLogP2.73
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 103873486
4-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110738921
(2S)-2-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 103814809
1-N-methyl-3-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68670537
(5-methyl-1,3-thiazol-2-yl)methylurea
CID 103708250
3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
CID 106899126
5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]furan-2-carboxamide
CID 110746432
2-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
CID 82546789
1,1-diethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 103697870
3,5-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114023576
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
1-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814757

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide (CID 114126786) is 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide is Cc1cnc(CNC(=O)c2cc(N)cc(Br)c2)s1.
What is the InChIKey of 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is IBJFRJZPVSUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7-5-15-11(18-7)6-16-12(17)8-2-9(13)4-10(14)3-8/h2-5H,6,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide?
3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 326.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 114126786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).