3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride

C14H18BrClN4O2S — CID 119550213

IUPAC3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCN(C(=O)CCc1nc(-c2cc(Br)cs2)no1)C1CCNC1.Cl
InChIInChI=1S/C14H17BrN4O2S.ClH/c1-19(10-4-5-16-7-10)13(20)3-2-12-17-14(18-21-12)11-6-9(15)8-22-11;/h6,8,10,16H,2-5,7H2,1H3;1H
InChIKeyNHIUXWKEIOFSBP-UHFFFAOYSA-N
MW421.75 g/mol
LogP2.74
Rot. Bonds5

About 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride (PubChem CID 119550213) has the molecular formula C14H18BrClN4O2S and a molecular weight of 421.75 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
PubChem CID119550213
Molecular FormulaC14H18BrClN4O2S
Molecular Weight421.75 g/mol
Exact Mass420.00
IUPAC Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
SMILESCN(C(=O)CCc1nc(-c2cc(Br)cs2)no1)C1CCNC1.Cl
InChIInChI=1S/C14H17BrN4O2S.ClH/c1-19(10-4-5-16-7-10)13(20)3-2-12-17-14(18-21-12)11-6-9(15)8-22-11;/h6,8,10,16H,2-5,7H2,1H3;1H
InChIKeyNHIUXWKEIOFSBP-UHFFFAOYSA-N
XLogP2.74
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120554519
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443994
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120571495
N-methyl-N-piperidin-4-yl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119442118
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119429759
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110902845
N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119996211
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330608
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]acetamide
CID 47324014
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862931

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride (CID 119550213) is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride is CN(C(=O)CCc1nc(-c2cc(Br)cs2)no1)C1CCNC1.Cl.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride?
The InChIKey is NHIUXWKEIOFSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S.ClH/c1-19(10-4-5-16-7-10)13(20)3-2-12-17-14(18-21-12)11-6-9(15)8-22-11;/h6,8,10,16H,2-5,7H2,1H3;1H.
What are the key properties of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride?
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride has a molecular weight of 421.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride is sourced from PubChem (CID 119550213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).