(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole

C14H19BrN4O — CID 59684506

IUPAC(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCN1CCN(C[C@@H]2CC(c3ccc(Br)cn3)=NO2)CC1
InChIInChI=1S/C14H19BrN4O/c1-18-4-6-19(7-5-18)10-12-8-14(17-20-12)13-3-2-11(15)9-16-13/h2-3,9,12H,4-8,10H2,1H3/t12-/m0/s1
InChIKeyKMVWNEHLHKHDRJ-LBPRGKRZSA-N
MW339.24 g/mol
LogP1.58
Rot. Bonds3

About (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole

(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 59684506) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
PubChem CID59684506
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCN1CCN(C[C@@H]2CC(c3ccc(Br)cn3)=NO2)CC1
InChIInChI=1S/C14H19BrN4O/c1-18-4-6-19(7-5-18)10-12-8-14(17-20-12)13-3-2-11(15)9-16-13/h2-3,9,12H,4-8,10H2,1H3/t12-/m0/s1
InChIKeyKMVWNEHLHKHDRJ-LBPRGKRZSA-N
XLogP1.58
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole (CID 59684506) is (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole is CN1CCN(C[C@@H]2CC(c3ccc(Br)cn3)=NO2)CC1.
What is the InChIKey of (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is KMVWNEHLHKHDRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-18-4-6-19(7-5-18)10-12-8-14(17-20-12)13-3-2-11(15)9-16-13/h2-3,9,12H,4-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 339.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-bromo-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 59684506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).