N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide

C13H13BrN2OS — CID 113397924

IUPACN-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(CCCBr)c1)c1cscn1
InChIInChI=1S/C13H13BrN2OS/c14-6-2-4-10-3-1-5-11(7-10)16-13(17)12-8-18-9-15-12/h1,3,5,7-9H,2,4,6H2,(H,16,17)
InChIKeyVSTAPAQPPUGRAT-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.72
Rot. Bonds5

About N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide

N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 113397924) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID113397924
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC NameN-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc(CCCBr)c1)c1cscn1
InChIInChI=1S/C13H13BrN2OS/c14-6-2-4-10-3-1-5-11(7-10)16-13(17)12-8-18-9-15-12/h1,3,5,7-9H,2,4,6H2,(H,16,17)
InChIKeyVSTAPAQPPUGRAT-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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

N-[3-(diethylaminomethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63050106
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-[3-(3-bromopropyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406160
N-[3-(3-bromopropyl)phenyl]-2,3-dihydroxybenzamide
CID 114345344
N-[3-(3-bromopropyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106754268
2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide
CID 107966238
N-[3-(3-bromopropyl)phenyl]-5-methylthiophene-2-carboxamide
CID 113397928
N-[3-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63048189
N-[2-(3-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 110482292
N-[3-(3-bromopropyl)phenyl]furan-3-carboxamide
CID 113397917
N-[3-(3-bromopropyl)phenyl]-4-chloro-3-fluorobenzamide
CID 107994161
N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 62045147

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide (CID 113397924) is N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc(CCCBr)c1)c1cscn1.
What is the InChIKey of N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VSTAPAQPPUGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-6-2-4-10-3-1-5-11(7-10)16-13(17)12-8-18-9-15-12/h1,3,5,7-9H,2,4,6H2,(H,16,17).
What are the key properties of N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 325.23 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 113397924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).