4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide

C19H17BrN4O2S — CID 40809539

IUPAC4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-12(18(26)23-15-6-2-13(3-7-15)17(21)25)27-19-22-10-11-24(19)16-8-4-14(20)5-9-16/h2-12H,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1
InChIKeyZWGGDJUESIITRL-GFCCVEGCSA-N
MW445.34 g/mol
LogP3.85
Rot. Bonds6

About 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide

4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide (PubChem CID 40809539) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide
PubChem CID40809539
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17BrN4O2S/c1-12(18(26)23-15-6-2-13(3-7-15)17(21)25)27-19-22-10-11-24(19)16-8-4-14(20)5-9-16/h2-12H,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1
InChIKeyZWGGDJUESIITRL-GFCCVEGCSA-N
XLogP3.85
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanamide
CID 46812896
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46812967
(2R)-N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40506992
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-tert-butylpropanamide
CID 24500840
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 46812280
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 43027335
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 24500843
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41156326
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide (CID 40809539) is 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide is C[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide?
The InChIKey is ZWGGDJUESIITRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-12(18(26)23-15-6-2-13(3-7-15)17(21)25)27-19-22-10-11-24(19)16-8-4-14(20)5-9-16/h2-12H,1H3,(H2,21,25)(H,23,26)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide?
4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide has a molecular weight of 445.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 40809539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).