3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide

C13H13BrN2OS — CID 113428974

IUPAC3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cccc(Br)c1)c1nccs1
InChIInChI=1S/C13H13BrN2OS/c1-9(13-15-5-6-18-13)8-16-12(17)10-3-2-4-11(14)7-10/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyNBDCPSHHKQHWCB-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.44
Rot. Bonds4

About 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide

3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide (PubChem CID 113428974) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
PubChem CID113428974
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cccc(Br)c1)c1nccs1
InChIInChI=1S/C13H13BrN2OS/c1-9(13-15-5-6-18-13)8-16-12(17)10-3-2-4-11(14)7-10/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyNBDCPSHHKQHWCB-UHFFFAOYSA-N
XLogP3.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104578827
3-hydroxy-4-methyl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104583150
3-hydroxy-2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104583096
2-hydroxy-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428975
3-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357196
6-amino-N-[2-(1,3-thiazol-2-yl)propyl]pyridine-2-carboxamide
CID 114129311
6-fluoro-N-[2-(1,3-thiazol-2-yl)propyl]pyridine-2-carboxamide
CID 104579250
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]propanamide
CID 104578837
2-fluoro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 113428973
2-(2-hydroxyphenyl)-N-[2-(1,3-thiazol-2-yl)propyl]acetamide
CID 104583126
3-bromo-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 51710424

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide (CID 113428974) is 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide is CC(CNC(=O)c1cccc(Br)c1)c1nccs1.
What is the InChIKey of 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
The InChIKey is NBDCPSHHKQHWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9(13-15-5-6-18-13)8-16-12(17)10-3-2-4-11(14)7-10/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide?
3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide has a molecular weight of 325.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,3-thiazol-2-yl)propyl]benzamide is sourced from PubChem (CID 113428974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).