N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide

C21H22BrN3O2S — CID 55680494

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
SMILESCc1noc(C)c1CN(C)CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-14-20(15(2)27-24-14)12-25(3)13-21(26)23-17-6-10-19(11-7-17)28-18-8-4-16(22)5-9-18/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyHCNVLTZYRPBCMH-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.28
Rot. Bonds7

About N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide

N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide (PubChem CID 55680494) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
PubChem CID55680494
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
SMILESCc1noc(C)c1CN(C)CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-14-20(15(2)27-24-14)12-25(3)13-21(26)23-17-6-10-19(11-7-17)28-18-8-4-16(22)5-9-18/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyHCNVLTZYRPBCMH-UHFFFAOYSA-N
XLogP5.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 38302891
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55680304
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78870818
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 47010607
2-[(4-bromophenyl)methyl-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2698696
N-[4-(4-bromophenyl)sulfanylphenyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 18274326
N-(4-bromophenyl)-2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 17378412
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55621412
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
2-[(4-bromophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253204
N-(4-bromophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9048943
2-[(4-aminophenyl)methyl-methylamino]-N-(4-bromophenyl)acetamide
CID 43458291

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide (CID 55680494) is N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide is Cc1noc(C)c1CN(C)CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide?
The InChIKey is HCNVLTZYRPBCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-14-20(15(2)27-24-14)12-25(3)13-21(26)23-17-6-10-19(11-7-17)28-18-8-4-16(22)5-9-18/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide has a molecular weight of 460.40 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 55680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).