3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide

C20H20BrN3O2S — CID 60586152

IUPAC3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
SMILESO=C(CCSc1ccccc1Br)Nc1ccccc1OCCn1ccnc1
InChIInChI=1S/C20H20BrN3O2S/c21-16-5-1-4-8-19(16)27-14-9-20(25)23-17-6-2-3-7-18(17)26-13-12-24-11-10-22-15-24/h1-8,10-11,15H,9,12-14H2,(H,23,25)
InChIKeyCAJNGVCNYOLWMP-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.85
Rot. Bonds9

About 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide

3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide (PubChem CID 60586152) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
PubChem CID60586152
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
SMILESO=C(CCSc1ccccc1Br)Nc1ccccc1OCCn1ccnc1
InChIInChI=1S/C20H20BrN3O2S/c21-16-5-1-4-8-19(16)27-14-9-20(25)23-17-6-2-3-7-18(17)26-13-12-24-11-10-22-15-24/h1-8,10-11,15H,9,12-14H2,(H,23,25)
InChIKeyCAJNGVCNYOLWMP-UHFFFAOYSA-N
XLogP4.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 47789737
N-[2-(2-imidazol-1-ylethoxy)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 47789441
2-(cyclopropylmethylamino)-N-[2-(2-imidazol-1-ylethoxy)phenyl]acetamide;dihydrochloride
CID 119862195
3-amino-N-[2-(2-imidazol-1-ylethoxy)phenyl]-2-methylbutanamide;dihydrochloride
CID 120503297
3-[[benzyl(methyl)carbamoyl]amino]-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 56540324
N-[2-(2-imidazol-1-ylethoxy)phenyl]-4-phenylbenzamide
CID 47789751
5-bromo-2-cyclopropyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 166393970
4-(2-bromophenoxy)-N-(2-imidazol-1-ylethyl)butanamide
CID 47040734
1-[2-(2-imidazol-1-ylethoxy)phenyl]-3-thiophen-3-ylurea
CID 99833540
4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
CID 55538942
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
6-cyclobutyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 166260625

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide (CID 60586152) is 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide is O=C(CCSc1ccccc1Br)Nc1ccccc1OCCn1ccnc1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide?
The InChIKey is CAJNGVCNYOLWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c21-16-5-1-4-8-19(16)27-14-9-20(25)23-17-6-2-3-7-18(17)26-13-12-24-11-10-22-15-24/h1-8,10-11,15H,9,12-14H2,(H,23,25).
What are the key properties of 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide?
3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide has a molecular weight of 446.37 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide is sourced from PubChem (CID 60586152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).