N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide

C13H17BrN2O2S — CID 43713408

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CSCN2)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-8(16-13(17)11-6-19-7-15-11)9-3-4-12(18-2)10(14)5-9/h3-5,8,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyARFOYELSSSAKQS-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.30
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 43713408) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID43713408
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2CSCN2)cc1Br
InChIInChI=1S/C13H17BrN2O2S/c1-8(16-13(17)11-6-19-7-15-11)9-3-4-12(18-2)10(14)5-9/h3-5,8,11,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyARFOYELSSSAKQS-UHFFFAOYSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694047
(2R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694031
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 119289106
N-[1-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119280182
N-[1-(2,5-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119272421
N-[1-(4-tert-butylphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 43699491
N-[1-(4-propan-2-ylphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119269386
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106739144
N-[1-(3-fluoro-4-phenoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119292625
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[(1S)-1-pyridin-4-ylethyl]-1,3-thiazolidine-4-carboxamide
CID 81410670
N-[1-(4-ethylphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119269294

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide (CID 43713408) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide is COc1ccc(C(C)NC(=O)C2CSCN2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is ARFOYELSSSAKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-8(16-13(17)11-6-19-7-15-11)9-3-4-12(18-2)10(14)5-9/h3-5,8,11,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 345.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 43713408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).