N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide

C15H18BrN3OS — CID 119111398

IUPACN-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H18BrN3OS/c1-11(20)18-7-3-6-17-9-14-10-21-15(19-14)12-4-2-5-13(16)8-12/h2,4-5,8,10,17H,3,6-7,9H2,1H3,(H,18,20)
InChIKeyYKCXTQBGXXRNNP-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.19
Rot. Bonds7

About N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide

N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide (PubChem CID 119111398) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
PubChem CID119111398
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC NameN-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
SMILESCC(=O)NCCCNCc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H18BrN3OS/c1-11(20)18-7-3-6-17-9-14-10-21-15(19-14)12-4-2-5-13(16)8-12/h2,4-5,8,10,17H,3,6-7,9H2,1H3,(H,18,20)
InChIKeyYKCXTQBGXXRNNP-UHFFFAOYSA-N
XLogP3.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]-N-propan-2-ylpropanamide
CID 119111004
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
N-(2-acetamidoethyl)-2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 110450412
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
2-(3-bromophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511692
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 55363994
N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 112773596

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide?
The IUPAC name of N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide (CID 119111398) is N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide is CC(=O)NCCCNCc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide?
The InChIKey is YKCXTQBGXXRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-11(20)18-7-3-6-17-9-14-10-21-15(19-14)12-4-2-5-13(16)8-12/h2,4-5,8,10,17H,3,6-7,9H2,1H3,(H,18,20).
What are the key properties of N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide?
N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide has a molecular weight of 368.30 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide is sourced from PubChem (CID 119111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).