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

C13H13BrN2OS — CID 113241891

IUPAC4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1ccc(CBr)cc1
InChIInChI=1S/C13H13BrN2OS/c14-9-10-1-3-11(4-2-10)13(17)16-6-5-12-15-7-8-18-12/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyDHJUQPSAQABPIN-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.01
Rot. Bonds5

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

4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 113241891) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID113241891
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nccs1)c1ccc(CBr)cc1
InChIInChI=1S/C13H13BrN2OS/c14-9-10-1-3-11(4-2-10)13(17)16-6-5-12-15-7-8-18-12/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyDHJUQPSAQABPIN-UHFFFAOYSA-N
XLogP3.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238691
4-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029539
4-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357165
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 66462176
4-(pyrimidin-2-ylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 71709739
3-bromo-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103707187
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357196
6-(ethylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 55175820
5-iodo-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-3-carboxamide
CID 78948417
4-(bromomethyl)-N-(2-hydroxyethyl)benzamide
CID 82110896
4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357041
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide (CID 113241891) is 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nccs1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is DHJUQPSAQABPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-9-10-1-3-11(4-2-10)13(17)16-6-5-12-15-7-8-18-12/h1-4,7-8H,5-6,9H2,(H,16,17).
What are the key properties of 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide?
4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 325.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 113241891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).