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

C12H12BrN3OS — CID 79722891

IUPAC2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1nccs1
InChIInChI=1S/C12H12BrN3OS/c1-7(12-15-4-5-18-12)16-11(17)9-3-2-8(13)6-10(9)14/h2-7H,14H2,1H3,(H,16,17)
InChIKeyBAFGJSNEFHBSDH-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.98
Rot. Bonds3

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

2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 79722891) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID79722891
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1nccs1
InChIInChI=1S/C12H12BrN3OS/c1-7(12-15-4-5-18-12)16-11(17)9-3-2-8(13)6-10(9)14/h2-7H,14H2,1H3,(H,16,17)
InChIKeyBAFGJSNEFHBSDH-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

2,4-dibromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103882791
3-amino-6-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 114907990
2-bromo-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 81004513
2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79706195
2-bromo-5-iodo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103989737
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
2,4-dihydroxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 113232782
2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692
2-chloro-5-sulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107030816
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104878265
3-hydroxy-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 82828968
2-amino-4-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]benzamide
CID 81397255

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide (CID 79722891) is 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide is CC(NC(=O)c1ccc(Br)cc1N)c1nccs1.
What is the InChIKey of 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is BAFGJSNEFHBSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-7(12-15-4-5-18-12)16-11(17)9-3-2-8(13)6-10(9)14/h2-7H,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 326.22 g/mol, XLogP of 2.98, 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-[1-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 79722891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).