N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide

C13H12BrFN2OS — CID 56786669

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nccs1)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2OS/c14-10-2-1-9(11(15)7-10)8-17-12(18)3-4-13-16-5-6-19-13/h1-2,5-7H,3-4,8H2,(H,17,18)
InChIKeyDGCJIOKNAQKCNX-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.29
Rot. Bonds5

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

N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide (PubChem CID 56786669) has the molecular formula C13H12BrFN2OS and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide
PubChem CID56786669
Molecular FormulaC13H12BrFN2OS
Molecular Weight343.22 g/mol
Exact Mass341.98
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nccs1)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2OS/c14-10-2-1-9(11(15)7-10)8-17-12(18)3-4-13-16-5-6-19-13/h1-2,5-7H,3-4,8H2,(H,17,18)
InChIKeyDGCJIOKNAQKCNX-UHFFFAOYSA-N
XLogP3.29
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide (CID 56786669) is N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide is O=C(CCc1nccs1)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DGCJIOKNAQKCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2OS/c14-10-2-1-9(11(15)7-10)8-17-12(18)3-4-13-16-5-6-19-13/h1-2,5-7H,3-4,8H2,(H,17,18).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide?
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide has a molecular weight of 343.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 56786669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).