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

C12H12BrN3OS — CID 79723371

IUPAC2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)cc2N)cs1
InChIInChI=1S/C12H12BrN3OS/c1-7-16-9(6-18-7)5-15-12(17)10-3-2-8(13)4-11(10)14/h2-4,6H,5,14H2,1H3,(H,15,17)
InChIKeyJRQAQRJQXXPEOJ-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.73
Rot. Bonds3

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

2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 79723371) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID79723371
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)cc2N)cs1
InChIInChI=1S/C12H12BrN3OS/c1-7-16-9(6-18-7)5-15-12(17)10-3-2-8(13)4-11(10)14/h2-4,6H,5,14H2,1H3,(H,15,17)
InChIKeyJRQAQRJQXXPEOJ-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

2-amino-4-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79722571
5-amino-2-bromo-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55118101
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
4-amino-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282058
2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692
2-bromo-5-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 113363237
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
CID 61282056
4-chloro-2-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47290953
3-amino-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282063
2-amino-4-bromo-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 79721449
5-amino-2-fluoro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 103296222
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47044611

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide (CID 79723371) is 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide is Cc1nc(CNC(=O)c2ccc(Br)cc2N)cs1.
What is the InChIKey of 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is JRQAQRJQXXPEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7-16-9(6-18-7)5-15-12(17)10-3-2-8(13)4-11(10)14/h2-4,6H,5,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide?
2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-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 2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 79723371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).