N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide

C21H21BrN2O2S — CID 56500554

IUPACN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
SMILESCCOCCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H21BrN2O2S/c1-2-26-13-12-20(25)24(14-16-6-4-3-5-7-16)21-23-19(15-27-21)17-8-10-18(22)11-9-17/h3-11,15H,2,12-14H2,1H3
InChIKeyXMXYRQNMFJKFQV-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.53
Rot. Bonds8

About N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide (PubChem CID 56500554) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
PubChem CID56500554
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC NameN-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide
SMILESCCOCCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H21BrN2O2S/c1-2-26-13-12-20(25)24(14-16-6-4-3-5-7-16)21-23-19(15-27-21)17-8-10-18(22)11-9-17/h3-11,15H,2,12-14H2,1H3
InChIKeyXMXYRQNMFJKFQV-UHFFFAOYSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 2338408
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2338414
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] propanoate
CID 18230833
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
N-benzyl-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1175892
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-propylfuran-2-carboxamide
CID 22433175
N-benzyl-N-(4-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 3173507
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 25316258
N-benzyl-2-[[4-(4-bromophenyl)-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3993000
[2-[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16619561
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide?
The IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide (CID 56500554) is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide.
What is the SMILES notation for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide?
The canonical SMILES for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide is CCOCCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide?
The InChIKey is XMXYRQNMFJKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-2-26-13-12-20(25)24(14-16-6-4-3-5-7-16)21-23-19(15-27-21)17-8-10-18(22)11-9-17/h3-11,15H,2,12-14H2,1H3.
What are the key properties of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide?
N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide has a molecular weight of 445.38 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-ethoxypropanamide is sourced from PubChem (CID 56500554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).