[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

C15H22BrN3O2S — CID 120797096

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(Br)s3)CC2)O1
InChIInChI=1S/C15H22BrN3O2S/c16-14-4-2-12(22-14)10-18-5-7-19(8-6-18)15(20)13-3-1-11(9-17)21-13/h2,4,11,13H,1,3,5-10,17H2/t11-,13+/m1/s1
InChIKeyOPNPYGIQOYODMH-YPMHNXCESA-N
MW388.33 g/mol
LogP1.66
Rot. Bonds4

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 120797096) has the molecular formula C15H22BrN3O2S and a molecular weight of 388.33 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID120797096
Molecular FormulaC15H22BrN3O2S
Molecular Weight388.33 g/mol
Exact Mass387.06
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(Br)s3)CC2)O1
InChIInChI=1S/C15H22BrN3O2S/c16-14-4-2-12(22-14)10-18-5-7-19(8-6-18)15(20)13-3-1-11(9-17)21-13/h2,4,11,13H,1,3,5-10,17H2/t11-,13+/m1/s1
InChIKeyOPNPYGIQOYODMH-YPMHNXCESA-N
XLogP1.66
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797091
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120782461
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 116589040
[5-(aminomethyl)oxolan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 169493694
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120798360
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 120797434
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788098
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 120797578
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 120800250
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 120789025

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 120797096) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccc(Br)s3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is OPNPYGIQOYODMH-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22BrN3O2S/c16-14-4-2-12(22-14)10-18-5-7-19(8-6-18)15(20)13-3-1-11(9-17)21-13/h2,4,11,13H,1,3,5-10,17H2/t11-,13+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 388.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 120797096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).