2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide

C16H14BrN3O2S2 — CID 154806250

IUPAC2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)SCc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C16H14BrN3O2S2/c17-13-7-6-11(24-13)16-19-14(22-20-16)9-23-12(15(18)21)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,18,21)
InChIKeyCNUQGOBGQSRRDC-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.89
Rot. Bonds7

About 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide

2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide (PubChem CID 154806250) has the molecular formula C16H14BrN3O2S2 and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide
PubChem CID154806250
Molecular FormulaC16H14BrN3O2S2
Molecular Weight424.35 g/mol
Exact Mass422.97
IUPAC Name2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)SCc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C16H14BrN3O2S2/c17-13-7-6-11(24-13)16-19-14(22-20-16)9-23-12(15(18)21)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,18,21)
InChIKeyCNUQGOBGQSRRDC-UHFFFAOYSA-N
XLogP3.89
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid
CID 119911396
3-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911395
4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340285
(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832620
1-amino-3-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002187
ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471708
2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43238093
4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butanoic acid
CID 105352752
3-[3-[5-(phenylmethoxycarbonylamino)thiophen-2-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343374
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide?
The IUPAC name of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide (CID 154806250) is 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)SCc1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide?
The InChIKey is CNUQGOBGQSRRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S2/c17-13-7-6-11(24-13)16-19-14(22-20-16)9-23-12(15(18)21)8-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,18,21).
What are the key properties of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide?
2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide has a molecular weight of 424.35 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylpropanamide is sourced from PubChem (CID 154806250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).