3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide

C21H21BrN4O3S — CID 24527676

IUPAC3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1
InChIInChI=1S/C21H21BrN4O3S/c1-29-17-8-6-16(7-9-17)26(11-10-19(23)27)20(28)13-30-21-24-12-18(25-21)14-2-4-15(22)5-3-14/h2-9,12H,10-11,13H2,1H3,(H2,23,27)(H,24,25)
InChIKeyKVLKEZSFFUDKQM-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.85
Rot. Bonds9

About 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide

3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide (PubChem CID 24527676) has the molecular formula C21H21BrN4O3S and a molecular weight of 489.40 g/mol. Its IUPAC name is 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
PubChem CID24527676
Molecular FormulaC21H21BrN4O3S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1
InChIInChI=1S/C21H21BrN4O3S/c1-29-17-8-6-16(7-9-17)26(11-10-19(23)27)20(28)13-30-21-24-12-18(25-21)14-2-4-15(22)5-3-14/h2-9,12H,10-11,13H2,1H3,(H2,23,27)(H,24,25)
InChIKeyKVLKEZSFFUDKQM-UHFFFAOYSA-N
XLogP3.85
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide (CID 24527676) is 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide is COc1ccc(N(CCC(N)=O)C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)cc1.
What is the InChIKey of 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The InChIKey is KVLKEZSFFUDKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S/c1-29-17-8-6-16(7-9-17)26(11-10-19(23)27)20(28)13-30-21-24-12-18(25-21)14-2-4-15(22)5-3-14/h2-9,12H,10-11,13H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide has a molecular weight of 489.40 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 24527676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).