5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

C20H24BrN3O3S — CID 55917672

IUPAC5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)CN(C)C(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C20H24BrN3O3S/c1-22(20(26)17-8-9-18(21)28-17)14-19(25)24-11-3-10-23(12-13-24)15-4-6-16(27-2)7-5-15/h4-9H,3,10-14H2,1-2H3
InChIKeySBLMDIUPMMTVFB-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.33
Rot. Bonds5

About 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide

5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (PubChem CID 55917672) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
PubChem CID55917672
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC Name5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
SMILESCOc1ccc(N2CCCN(C(=O)CN(C)C(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C20H24BrN3O3S/c1-22(20(26)17-8-9-18(21)28-17)14-19(25)24-11-3-10-23(12-13-24)15-4-6-16(27-2)7-5-15/h4-9H,3,10-14H2,1-2H3
InChIKeySBLMDIUPMMTVFB-UHFFFAOYSA-N
XLogP3.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51363090
1-[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353631
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
N-cyclopentyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159295
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55918517
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid
CID 71250597
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55832973

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide (CID 55917672) is 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is COc1ccc(N2CCCN(C(=O)CN(C)C(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is SBLMDIUPMMTVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-22(20(26)17-8-9-18(21)28-17)14-19(25)24-11-3-10-23(12-13-24)15-4-6-16(27-2)7-5-15/h4-9H,3,10-14H2,1-2H3.
What are the key properties of 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide?
5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 466.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).