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

C20H19BrN4O4S — CID 24528153

IUPAC3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-28-14-8-6-13(7-9-14)25(11-10-17(22)26)18(27)12-30-20-24-23-19(29-20)15-4-2-3-5-16(15)21/h2-9H,10-12H2,1H3,(H2,22,26)
InChIKeyUGNVMGBCRFCRQI-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.51
Rot. Bonds9

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

3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide (PubChem CID 24528153) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
PubChem CID24528153
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-28-14-8-6-13(7-9-14)25(11-10-17(22)26)18(27)12-30-20-24-23-19(29-20)15-4-2-3-5-16(15)21/h2-9H,10-12H2,1H3,(H2,22,26)
InChIKeyUGNVMGBCRFCRQI-UHFFFAOYSA-N
XLogP3.51
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31101446
3-(4-fluoro-N-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)propanamide
CID 27325313
3-(N-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]anilino)propanamide
CID 27351178
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
3-(N-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]-4-methoxyanilino)propanamide
CID 24574097
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 99139286
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24571115
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618655
3-(N-[2-(2,5-dichlorophenyl)sulfanylacetyl]-4-methoxyanilino)propanamide
CID 24526878
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide (CID 24528153) is 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide is COc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
The InChIKey is UGNVMGBCRFCRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-28-14-8-6-13(7-9-14)25(11-10-17(22)26)18(27)12-30-20-24-23-19(29-20)15-4-2-3-5-16(15)21/h2-9H,10-12H2,1H3,(H2,22,26).
What are the key properties of 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide?
3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide has a molecular weight of 491.37 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 24528153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).