(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C13H18BrN3OS — CID 120994398

IUPAC(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H18BrN3OS/c14-10-7-12(19-9-10)13(18)17-4-1-11(8-17)16-5-2-15-3-6-16/h7,9,11,15H,1-6,8H2
InChIKeyVXEWWOWOWCRZNA-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.63
Rot. Bonds2

About (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994398) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994398
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cc(Br)cs1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C13H18BrN3OS/c14-10-7-12(19-9-10)13(18)17-4-1-11(8-17)16-5-2-15-3-6-16/h7,9,11,15H,1-6,8H2
InChIKeyVXEWWOWOWCRZNA-UHFFFAOYSA-N
XLogP1.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
N-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)thiophene-3-sulfonamide
CID 120994763
[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
CID 119934163
(3-bromo-5-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995836
1-[5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)thiophen-2-yl]ethanone;hydrochloride
CID 120997297
1-(4-bromothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 56820615
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
(4-bromothiophen-2-yl)-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methanone
CID 126892447
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994398) is (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(c1cc(Br)cs1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is VXEWWOWOWCRZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c14-10-7-12(19-9-10)13(18)17-4-1-11(8-17)16-5-2-15-3-6-16/h7,9,11,15H,1-6,8H2.
What are the key properties of (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 344.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).